REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pu4_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDXXX XXLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 0.477 120.389 119.914 -0.003 0.000 2.982 3 V HA -0.056 4.065 4.120 0.001 0.000 0.265 3 V C 1.334 177.427 176.094 -0.003 0.000 1.122 3 V CA 1.871 64.169 62.300 -0.003 0.000 1.143 3 V CB -0.469 31.352 31.823 -0.003 0.000 0.726 3 V HN 0.716 nan 8.190 nan 0.000 0.507 4 T N 0.441 114.994 114.554 -0.002 0.000 2.881 4 T HA 0.597 4.947 4.350 0.001 0.000 0.291 4 T C -1.100 173.599 174.700 -0.002 0.000 0.990 4 T CA -0.354 61.745 62.100 -0.002 0.000 0.976 4 T CB 1.416 70.283 68.868 -0.002 0.000 0.970 4 T HN -0.075 nan 8.240 nan 0.000 0.438 5 V N 6.474 126.387 119.914 -0.002 0.000 2.444 5 V HA 0.551 4.671 4.120 0.001 0.000 0.294 5 V C -0.393 175.701 176.094 -0.001 0.000 1.022 5 V CA -0.933 61.367 62.300 -0.001 0.000 0.850 5 V CB 1.773 33.595 31.823 -0.001 0.000 0.992 5 V HN 0.866 nan 8.190 nan 0.000 0.426 6 K N 3.575 123.975 120.400 -0.001 0.000 2.208 6 K HA 0.715 5.036 4.320 0.001 0.000 0.247 6 K C -0.461 176.139 176.600 -0.000 0.000 0.953 6 K CA -0.933 55.353 56.287 -0.001 0.000 0.837 6 K CB 2.203 34.703 32.500 -0.001 0.000 1.131 6 K HN 0.548 nan 8.250 nan 0.000 0.431 7 R N 3.199 123.699 120.500 -0.000 0.000 2.207 7 R HA 0.152 4.493 4.340 0.001 0.000 0.334 7 R C 1.198 177.498 176.300 0.000 0.000 1.013 7 R CA -0.345 55.755 56.100 0.000 0.000 0.858 7 R CB 0.393 30.693 30.300 0.000 0.000 1.094 7 R HN 0.969 nan 8.270 nan 0.000 0.457 8 I N 3.618 124.188 120.570 0.000 0.000 2.163 8 I HA -0.240 3.931 4.170 0.001 0.000 0.243 8 I C 1.412 177.530 176.117 0.000 0.000 1.085 8 I CA 1.090 62.391 61.300 0.000 0.000 1.347 8 I CB -0.221 37.779 38.000 0.000 0.000 1.044 8 I HN 0.604 nan 8.210 nan 0.000 0.408 9 I N 2.709 123.279 120.570 0.000 0.000 2.300 9 I HA -0.273 3.898 4.170 0.001 0.000 0.252 9 I C 1.243 177.360 176.117 0.000 0.000 1.119 9 I CA 2.406 63.706 61.300 0.000 0.000 1.384 9 I CB -1.170 36.830 38.000 0.000 0.000 1.062 9 I HN 0.751 nan 8.210 nan 0.000 0.426 10 D N -2.310 118.090 120.400 0.000 0.000 2.602 10 D HA -0.006 4.634 4.640 0.001 0.000 0.265 10 D C 0.246 176.546 176.300 -0.000 0.000 1.454 10 D CA -0.230 53.770 54.000 -0.000 0.000 0.795 10 D CB -0.754 40.046 40.800 0.000 0.000 1.140 10 D HN 0.115 nan 8.370 nan 0.000 0.486 11 N N 0.746 119.446 118.700 -0.000 0.000 2.696 11 N HA -0.171 4.570 4.740 0.001 0.000 0.249 11 N C -0.412 175.098 175.510 -0.000 0.000 1.090 11 N CA 1.656 54.706 53.050 -0.000 0.000 0.716 11 N CB -1.957 36.530 38.487 -0.000 0.000 1.020 11 N HN 0.711 nan 8.380 nan 0.000 0.548 12 T N -2.819 111.735 114.554 -0.000 0.000 2.875 12 T HA 0.574 4.925 4.350 0.001 0.000 0.284 12 T C 0.749 175.449 174.700 -0.001 0.000 0.995 12 T CA -0.916 61.183 62.100 -0.000 0.000 1.060 12 T CB 2.320 71.188 68.868 -0.000 0.000 0.967 12 T HN 0.085 nan 8.240 nan 0.000 0.476 13 V N 2.399 122.312 119.914 -0.001 0.000 2.583 13 V HA 0.514 4.634 4.120 0.001 0.000 0.287 13 V C 0.288 176.382 176.094 -0.001 0.000 1.051 13 V CA -0.985 61.315 62.300 -0.001 0.000 1.010 13 V CB 0.154 31.976 31.823 -0.001 0.000 0.988 13 V HN 0.987 nan 8.190 nan 0.000 0.478 14 I N 4.074 124.644 120.570 -0.001 0.000 2.530 14 I HA 0.576 4.746 4.170 0.001 0.000 0.297 14 I C -0.700 175.417 176.117 -0.001 0.000 1.011 14 I CA -0.819 60.480 61.300 -0.001 0.000 1.107 14 I CB 2.076 40.075 38.000 -0.001 0.000 1.285 14 I HN 0.513 nan 8.210 nan 0.000 0.436 15 V N 7.801 127.714 119.914 -0.001 0.000 2.250 15 V HA 0.317 4.437 4.120 0.001 0.000 0.268 15 V C -2.260 173.833 176.094 -0.002 0.000 1.043 15 V CA -1.520 60.779 62.300 -0.002 0.000 0.814 15 V CB 0.355 32.177 31.823 -0.002 0.000 1.072 15 V HN 0.646 nan 8.190 nan 0.000 0.451 16 P HA 0.213 nan 4.420 nan 0.000 0.262 16 P C -0.439 176.859 177.300 -0.003 0.000 1.199 16 P CA 0.297 63.396 63.100 -0.003 0.000 0.763 16 P CB 0.243 31.942 31.700 -0.003 0.000 0.790 17 K N 3.117 123.515 120.400 -0.003 0.000 2.509 17 K HA 0.844 5.164 4.320 0.001 0.000 0.266 17 K C -0.992 175.606 176.600 -0.004 0.000 0.987 17 K CA -1.208 55.077 56.287 -0.004 0.000 0.868 17 K CB 2.042 34.540 32.500 -0.003 0.000 1.421 17 K HN 0.344 nan 8.250 nan 0.000 0.444 18 L N -1.906 119.314 121.223 -0.005 0.000 2.465 18 L HA 0.643 4.984 4.340 0.001 0.000 0.257 18 L C -2.656 174.211 176.870 -0.005 0.000 0.988 18 L CA -2.143 52.694 54.840 -0.005 0.000 0.827 18 L CB 1.001 43.056 42.059 -0.005 0.000 1.397 18 L HN 0.463 nan 8.230 nan 0.000 0.410 19 P HA 0.111 nan 4.420 nan 0.000 0.265 19 P C -0.377 176.920 177.300 -0.006 0.000 1.167 19 P CA 0.301 63.398 63.100 -0.004 0.000 0.760 19 P CB 0.394 32.092 31.700 -0.004 0.000 0.783 20 A N 2.679 125.496 122.820 -0.005 0.000 2.401 20 A HA 0.309 4.629 4.320 0.001 0.000 0.259 20 A C 0.368 177.948 177.584 -0.007 0.000 1.103 20 A CA -0.202 51.831 52.037 -0.006 0.000 0.789 20 A CB -0.062 18.935 19.000 -0.005 0.000 1.035 20 A HN 0.599 nan 8.150 nan 0.000 0.491 21 N N 0.692 119.387 118.700 -0.009 0.000 2.335 21 N HA 0.476 5.217 4.740 0.001 0.000 0.304 21 N C 0.059 175.563 175.510 -0.011 0.000 1.135 21 N CA -0.331 52.714 53.050 -0.010 0.000 0.817 21 N CB 2.087 40.567 38.487 -0.012 0.000 1.294 21 N HN 0.692 nan 8.380 nan 0.000 0.497 22 E N -0.050 120.143 120.200 -0.011 0.000 3.045 22 E HA 0.108 4.458 4.350 0.001 0.000 0.219 22 E C -1.141 175.448 176.600 -0.017 0.000 1.168 22 E CA 0.320 56.713 56.400 -0.012 0.000 1.067 22 E CB -0.311 29.383 29.700 -0.009 0.000 2.714 22 E HN 0.749 nan 8.360 nan 0.000 0.562 23 D N 1.640 122.029 120.400 -0.018 0.000 3.137 23 D HA -0.158 4.482 4.640 0.001 0.000 0.196 23 D C -2.324 173.955 176.300 -0.035 0.000 1.270 23 D CA 0.164 54.149 54.000 -0.025 0.000 0.716 23 D CB -1.520 39.264 40.800 -0.026 0.000 0.891 23 D HN 0.007 nan 8.370 nan 0.000 0.396 24 P HA 0.233 nan 4.420 nan 0.000 0.275 24 P C 0.402 177.667 177.300 -0.059 0.000 1.227 24 P CA -0.856 62.225 63.100 -0.033 0.000 0.781 24 P CB 1.178 32.871 31.700 -0.011 0.000 0.906 25 V N -0.203 119.650 119.914 -0.101 0.000 3.083 25 V HA 0.430 4.551 4.120 0.001 0.000 0.306 25 V C -0.005 175.987 176.094 -0.170 0.000 1.077 25 V CA -0.393 61.791 62.300 -0.193 0.000 1.073 25 V CB 0.469 32.071 31.823 -0.368 0.000 1.081 25 V HN 0.425 nan 8.190 nan 0.000 0.474 26 E N 1.202 121.280 120.200 -0.204 0.000 2.218 26 E HA 0.491 4.841 4.350 0.001 0.000 0.263 26 E C -1.641 174.875 176.600 -0.141 0.000 0.879 26 E CA -0.424 55.922 56.400 -0.090 0.000 0.762 26 E CB 1.735 31.415 29.700 -0.032 0.000 1.166 26 E HN 0.730 nan 8.360 nan 0.000 0.415 27 Y N 2.251 122.550 120.300 -0.001 0.000 2.298 27 Y HA 0.152 4.702 4.550 0.001 0.000 0.329 27 Y C -1.393 174.540 175.900 0.055 0.000 1.293 27 Y CA -1.835 56.294 58.100 0.048 0.000 1.388 27 Y CB 0.224 38.733 38.460 0.081 0.000 1.309 27 Y HN 0.484 nan 8.280 nan 0.000 0.544 28 P HA -0.150 nan 4.420 nan 0.000 0.214 28 P C 1.158 178.444 177.300 -0.023 0.000 1.162 28 P CA 2.300 65.401 63.100 0.002 0.000 0.874 28 P CB -0.004 31.711 31.700 0.025 0.000 0.784 29 A N 0.592 123.520 122.820 0.180 0.000 1.859 29 A HA -0.221 4.100 4.320 0.001 0.000 0.218 29 A C 1.093 178.826 177.584 0.249 0.000 1.209 29 A CA 2.115 54.348 52.037 0.326 0.000 0.639 29 A CB -1.988 17.310 19.000 0.497 0.000 0.835 29 A HN 0.146 nan 8.150 nan 0.000 0.450 30 D N -1.786 118.741 120.400 0.210 0.000 2.821 30 D HA 0.168 4.809 4.640 0.001 0.000 0.224 30 D C 0.121 176.508 176.300 0.145 0.000 1.071 30 D CA 0.796 54.887 54.000 0.151 0.000 1.182 30 D CB -0.428 40.454 40.800 0.137 0.000 1.161 30 D HN 0.698 nan 8.370 nan 0.000 0.449 31 Y N -1.408 118.857 120.300 -0.059 0.000 2.623 31 Y HA 0.110 4.660 4.550 0.001 0.000 0.274 31 Y C 0.668 176.396 175.900 -0.288 0.000 1.126 31 Y CA -0.238 57.735 58.100 -0.211 0.000 1.061 31 Y CB -0.222 38.018 38.460 -0.367 0.000 1.370 31 Y HN -0.077 nan 8.280 nan 0.000 0.537 32 F N 2.436 122.420 119.950 0.055 0.000 2.805 32 F HA 0.166 4.694 4.527 0.001 0.000 0.301 32 F C 1.977 177.732 175.800 -0.075 0.000 1.196 32 F CA 0.774 58.735 58.000 -0.065 0.000 1.439 32 F CB -0.232 38.798 39.000 0.051 0.000 1.117 32 F HN 0.048 nan 8.300 nan 0.000 0.581 33 R N 0.210 120.733 120.500 0.039 0.000 2.056 33 R HA -0.096 4.244 4.340 0.001 0.000 0.227 33 R C 2.001 178.241 176.300 -0.101 0.000 1.149 33 R CA 1.147 57.246 56.100 -0.002 0.000 0.937 33 R CB -0.240 30.062 30.300 0.003 0.000 0.835 33 R HN 0.034 nan 8.270 nan 0.000 0.430 34 K N 0.877 121.148 120.400 -0.214 0.000 1.994 34 K HA -0.108 4.212 4.320 0.001 0.000 0.229 34 K C 1.322 177.751 176.600 -0.285 0.000 1.007 34 K CA 1.328 57.456 56.287 -0.266 0.000 1.072 34 K CB -0.732 31.548 32.500 -0.366 0.000 0.735 34 K HN 0.003 nan 8.250 nan 0.000 0.461 35 S N -0.342 115.070 115.700 -0.479 0.000 2.617 35 S HA 0.161 4.631 4.470 0.001 0.000 0.259 35 S C 0.337 174.810 174.600 -0.211 0.000 1.301 35 S CA -0.061 57.926 58.200 -0.355 0.000 0.984 35 S CB 0.539 63.477 63.200 -0.438 0.000 0.954 35 S HN 0.264 nan 8.310 nan 0.000 0.572 36 K N 0.654 121.013 120.400 -0.069 0.000 2.734 36 K HA 0.289 4.610 4.320 0.001 0.000 0.200 36 K C -1.141 175.508 176.600 0.082 0.000 1.120 36 K CA -0.195 56.142 56.287 0.082 0.000 1.067 36 K CB 0.220 32.748 32.500 0.046 0.000 0.771 36 K HN 0.752 nan 8.250 nan 0.000 0.481 37 E N -0.434 119.782 120.200 0.028 0.000 2.390 37 E HA 0.257 4.608 4.350 0.001 0.000 0.280 37 E C -1.118 175.448 176.600 -0.057 0.000 0.992 37 E CA -1.170 55.227 56.400 -0.006 0.000 0.790 37 E CB 1.086 30.763 29.700 -0.038 0.000 1.248 37 E HN 0.072 nan 8.360 nan 0.000 0.447 38 I N 0.037 120.533 120.570 -0.123 0.000 2.337 38 I HA 0.431 4.602 4.170 0.001 0.000 0.285 38 I C -2.630 173.368 176.117 -0.198 0.000 1.041 38 I CA -2.537 58.652 61.300 -0.185 0.000 1.199 38 I CB 1.139 38.921 38.000 -0.364 0.000 1.370 38 I HN 0.275 nan 8.210 nan 0.000 0.470 39 P HA 0.076 nan 4.420 nan 0.000 0.267 39 P C -0.956 176.056 177.300 -0.480 0.000 1.205 39 P CA -0.035 62.832 63.100 -0.387 0.000 0.765 39 P CB 1.299 32.695 31.700 -0.506 0.000 0.828 40 L N 5.225 126.190 121.223 -0.430 0.000 2.366 40 L HA 0.298 4.639 4.340 0.001 0.000 0.266 40 L C -0.576 176.104 176.870 -0.317 0.000 1.010 40 L CA -1.079 53.579 54.840 -0.303 0.000 0.879 40 L CB 0.455 42.454 42.059 -0.100 0.000 1.228 40 L HN 0.261 nan 8.230 nan 0.000 0.439 41 Y N 4.608 124.866 120.300 -0.070 0.000 2.603 41 Y HA 0.126 4.677 4.550 0.001 0.000 0.341 41 Y C 0.759 176.583 175.900 -0.127 0.000 1.272 41 Y CA -0.719 57.322 58.100 -0.098 0.000 1.891 41 Y CB -0.601 37.816 38.460 -0.071 0.000 1.910 41 Y HN 0.328 nan 8.280 nan 0.000 0.432 42 I N 2.797 123.306 120.570 -0.102 0.000 2.494 42 I HA -0.064 4.107 4.170 0.001 0.000 0.289 42 I C 0.686 176.714 176.117 -0.149 0.000 1.106 42 I CA 0.253 61.441 61.300 -0.186 0.000 1.369 42 I CB 0.051 37.776 38.000 -0.458 0.000 1.410 42 I HN 0.562 nan 8.210 nan 0.000 0.523 43 N N 4.399 123.044 118.700 -0.090 0.000 2.226 43 N HA 0.081 4.822 4.740 0.001 0.000 0.250 43 N C 0.276 175.734 175.510 -0.085 0.000 1.276 43 N CA 0.231 53.234 53.050 -0.079 0.000 0.924 43 N CB -0.388 38.054 38.487 -0.075 0.000 1.162 43 N HN 0.562 nan 8.380 nan 0.000 0.416 44 T N -0.133 114.378 114.554 -0.071 0.000 2.809 44 T HA -0.035 4.315 4.350 0.001 0.000 0.283 44 T C -0.018 174.662 174.700 -0.033 0.000 1.031 44 T CA 0.417 62.488 62.100 -0.048 0.000 1.135 44 T CB -0.282 68.562 68.868 -0.041 0.000 1.070 44 T HN 0.293 nan 8.240 nan 0.000 0.488 45 T N 3.690 118.233 114.554 -0.017 0.000 3.327 45 T HA 0.396 4.747 4.350 0.001 0.000 0.373 45 T C -0.091 174.624 174.700 0.025 0.000 1.589 45 T CA -0.884 61.217 62.100 0.001 0.000 1.497 45 T CB 0.461 69.319 68.868 -0.017 0.000 1.032 45 T HN 0.426 nan 8.240 nan 0.000 0.640 46 K N 1.308 121.737 120.400 0.048 0.000 2.267 46 K HA 0.687 5.007 4.320 0.001 0.000 0.236 46 K C 0.592 177.239 176.600 0.078 0.000 1.030 46 K CA -0.827 55.500 56.287 0.066 0.000 0.930 46 K CB 0.515 33.070 32.500 0.091 0.000 1.182 46 K HN 0.343 nan 8.250 nan 0.000 0.474 47 S N 0.823 116.572 115.700 0.082 0.000 2.563 47 S HA -0.005 4.466 4.470 0.001 0.000 0.284 47 S C 1.147 175.804 174.600 0.095 0.000 1.331 47 S CA -0.382 57.862 58.200 0.073 0.000 1.047 47 S CB 0.097 63.333 63.200 0.060 0.000 0.859 47 S HN 0.409 nan 8.310 nan 0.000 0.514 48 L N 4.176 125.446 121.223 0.078 0.000 2.072 48 L HA -0.007 4.334 4.340 0.001 0.000 0.205 48 L C 2.892 179.832 176.870 0.118 0.000 1.079 48 L CA 1.838 56.740 54.840 0.104 0.000 0.752 48 L CB -2.551 39.541 42.059 0.055 0.000 0.906 48 L HN 0.909 nan 8.230 nan 0.000 0.436 49 S N 0.221 115.961 115.700 0.068 0.000 2.380 49 S HA -0.232 4.238 4.470 0.001 0.000 0.229 49 S C 1.638 176.240 174.600 0.002 0.000 1.043 49 S CA 1.896 60.117 58.200 0.034 0.000 1.038 49 S CB -0.157 63.051 63.200 0.013 0.000 0.872 49 S HN 0.425 nan 8.310 nan 0.000 0.456 50 D N 1.112 121.523 120.400 0.018 0.000 2.084 50 D HA -0.044 4.597 4.640 0.001 0.000 0.194 50 D C 2.081 178.373 176.300 -0.013 0.000 0.990 50 D CA 1.269 55.248 54.000 -0.034 0.000 0.826 50 D CB -0.623 40.249 40.800 0.121 0.000 0.971 50 D HN 0.398 nan 8.370 nan 0.000 0.453 51 L N 0.577 121.909 121.223 0.181 0.000 2.012 51 L HA -0.169 4.171 4.340 0.001 0.000 0.210 51 L C 2.671 179.581 176.870 0.067 0.000 1.073 51 L CA 1.085 56.067 54.840 0.237 0.000 0.748 51 L CB -0.396 41.830 42.059 0.279 0.000 0.891 51 L HN -0.006 nan 8.230 nan 0.000 0.431 52 R N 0.178 120.722 120.500 0.073 0.000 2.133 52 R HA -0.208 4.133 4.340 0.001 0.000 0.247 52 R C 2.131 178.344 176.300 -0.146 0.000 1.151 52 R CA 1.754 57.786 56.100 -0.113 0.000 0.971 52 R CB -0.528 29.801 30.300 0.048 0.000 0.866 52 R HN 0.462 nan 8.270 nan 0.000 0.447 53 G N -0.412 108.300 108.800 -0.146 0.000 2.464 53 G HA2 -0.269 3.692 3.960 0.001 0.000 0.214 53 G HA3 -0.269 3.692 3.960 0.001 0.000 0.214 53 G C 0.970 175.760 174.900 -0.185 0.000 1.218 53 G CA 0.825 45.800 45.100 -0.209 0.000 0.794 53 G HN 0.367 nan 8.290 nan 0.000 0.542 54 Y N 1.251 121.456 120.300 -0.158 0.000 2.181 54 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 54 Y C 3.069 178.893 175.900 -0.126 0.000 1.179 54 Y CA 1.536 59.512 58.100 -0.206 0.000 1.179 54 Y CB -0.813 37.327 38.460 -0.534 0.000 0.973 54 Y HN 0.162 nan 8.280 nan 0.000 0.519 55 V N -2.877 117.034 119.914 -0.005 0.000 2.256 55 V HA -0.244 3.876 4.120 0.001 0.000 0.240 55 V C 1.934 178.017 176.094 -0.019 0.000 1.036 55 V CA 1.443 63.719 62.300 -0.040 0.000 1.008 55 V CB -1.636 30.062 31.823 -0.207 0.000 0.648 55 V HN 0.283 nan 8.190 nan 0.000 0.453 56 Y N 1.550 121.749 120.300 -0.168 0.000 2.219 56 Y HA -0.303 4.247 4.550 0.001 0.000 0.283 56 Y C 2.818 178.682 175.900 -0.059 0.000 1.191 56 Y CA 2.538 60.569 58.100 -0.115 0.000 1.199 56 Y CB -0.270 38.127 38.460 -0.105 0.000 0.972 56 Y HN 0.465 nan 8.280 nan 0.000 0.527 57 Q N -0.671 119.221 119.800 0.153 0.000 1.922 57 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 57 Q C 2.578 178.604 176.000 0.045 0.000 0.979 57 Q CA 1.375 57.236 55.803 0.096 0.000 0.841 57 Q CB -0.822 27.949 28.738 0.055 0.000 0.903 57 Q HN 0.515 nan 8.270 nan 0.000 0.431 58 G N 1.628 110.466 108.800 0.064 0.000 2.550 58 G HA2 -0.284 3.676 3.960 0.001 0.000 0.222 58 G HA3 -0.284 3.676 3.960 0.001 0.000 0.222 58 G C 1.447 176.376 174.900 0.048 0.000 1.113 58 G CA 1.125 46.270 45.100 0.076 0.000 0.748 58 G HN 0.317 nan 8.290 nan 0.000 0.585 59 L N -0.362 120.869 121.223 0.013 0.000 1.973 59 L HA -0.029 4.311 4.340 0.001 0.000 0.208 59 L C 3.012 179.825 176.870 -0.095 0.000 1.073 59 L CA 1.575 56.401 54.840 -0.024 0.000 0.746 59 L CB -0.423 41.589 42.059 -0.079 0.000 0.891 59 L HN 0.164 nan 8.230 nan 0.000 0.433 60 K N -0.404 119.912 120.400 -0.140 0.000 2.160 60 K HA -0.213 4.107 4.320 0.001 0.000 0.206 60 K C 2.312 178.872 176.600 -0.066 0.000 1.047 60 K CA 1.633 57.846 56.287 -0.122 0.000 0.930 60 K CB -0.241 32.200 32.500 -0.099 0.000 0.720 60 K HN 0.280 nan 8.250 nan 0.000 0.450 61 S N -0.569 115.112 115.700 -0.032 0.000 2.363 61 S HA -0.127 4.343 4.470 0.001 0.000 0.218 61 S C 1.484 176.064 174.600 -0.033 0.000 1.035 61 S CA 1.965 60.158 58.200 -0.013 0.000 1.043 61 S CB -0.183 63.026 63.200 0.016 0.000 0.986 61 S HN 0.507 nan 8.310 nan 0.000 0.423 62 G N 1.300 110.077 108.800 -0.037 0.000 2.276 62 G HA2 -0.005 3.955 3.960 0.001 0.000 0.177 62 G HA3 -0.005 3.955 3.960 0.001 0.000 0.177 62 G C -0.376 174.510 174.900 -0.025 0.000 1.017 62 G CA 0.173 45.236 45.100 -0.061 0.000 0.750 62 G HN 1.073 nan 8.290 nan 0.000 0.506 63 N N -1.144 117.569 118.700 0.021 0.000 2.710 63 N HA 0.561 5.302 4.740 0.001 0.000 0.257 63 N C -2.060 173.513 175.510 0.106 0.000 1.140 63 N CA -0.002 53.086 53.050 0.064 0.000 0.953 63 N CB 2.247 40.763 38.487 0.050 0.000 1.664 63 N HN 0.913 nan 8.380 nan 0.000 0.497 64 V N 0.680 120.687 119.914 0.156 0.000 2.950 64 V HA 0.451 4.571 4.120 0.001 0.000 0.295 64 V C -0.706 175.485 176.094 0.162 0.000 1.297 64 V CA -0.481 61.923 62.300 0.173 0.000 0.962 64 V CB 1.785 33.721 31.823 0.188 0.000 1.081 64 V HN 0.952 nan 8.190 nan 0.000 0.432 65 S N 4.883 120.656 115.700 0.122 0.000 2.537 65 S HA 0.135 4.605 4.470 0.001 0.000 0.286 65 S C 1.069 175.635 174.600 -0.057 0.000 1.299 65 S CA 0.451 58.654 58.200 0.005 0.000 1.067 65 S CB 0.672 63.779 63.200 -0.155 0.000 0.864 65 S HN 0.958 nan 8.310 nan 0.000 0.494 66 I N 6.811 127.315 120.570 -0.111 0.000 2.151 66 I HA -0.185 3.985 4.170 0.001 0.000 0.243 66 I C 1.879 177.859 176.117 -0.228 0.000 1.080 66 I CA 1.532 62.651 61.300 -0.300 0.000 1.339 66 I CB -0.362 37.477 38.000 -0.269 0.000 1.039 66 I HN 0.819 nan 8.210 nan 0.000 0.409 67 I N -0.062 120.401 120.570 -0.178 0.000 2.236 67 I HA -0.402 3.768 4.170 0.001 0.000 0.249 67 I C 2.477 178.516 176.117 -0.129 0.000 1.102 67 I CA 2.097 63.293 61.300 -0.173 0.000 1.365 67 I CB -1.786 36.072 38.000 -0.236 0.000 1.051 67 I HN 0.448 nan 8.210 nan 0.000 0.420 68 H N -0.295 118.706 119.070 -0.114 0.000 2.299 68 H HA -0.118 4.438 4.556 0.001 0.000 0.302 68 H C 2.426 177.732 175.328 -0.036 0.000 1.078 68 H CA 1.462 57.460 56.048 -0.084 0.000 1.323 68 H CB 0.002 29.712 29.762 -0.087 0.000 1.381 68 H HN 0.124 nan 8.280 nan 0.000 0.498 69 V N 1.442 121.371 119.914 0.024 0.000 2.282 69 V HA -0.323 3.797 4.120 0.001 0.000 0.249 69 V C 1.610 177.720 176.094 0.027 0.000 1.057 69 V CA 2.141 64.420 62.300 -0.035 0.000 1.032 69 V CB -0.446 31.166 31.823 -0.352 0.000 0.645 69 V HN 0.521 nan 8.190 nan 0.000 0.447 70 N N 0.175 118.848 118.700 -0.046 0.000 2.021 70 N HA -0.210 4.530 4.740 0.001 0.000 0.198 70 N C 1.963 177.503 175.510 0.051 0.000 1.041 70 N CA 2.112 55.175 53.050 0.022 0.000 0.862 70 N CB -0.422 38.060 38.487 -0.009 0.000 1.048 70 N HN 0.534 nan 8.380 nan 0.000 0.427 71 S N 0.491 116.223 115.700 0.053 0.000 2.370 71 S HA -0.176 4.294 4.470 0.001 0.000 0.226 71 S C 1.783 176.453 174.600 0.116 0.000 1.033 71 S CA 0.930 59.171 58.200 0.069 0.000 1.011 71 S CB -0.587 62.659 63.200 0.077 0.000 0.852 71 S HN 0.446 nan 8.310 nan 0.000 0.457 72 Y N 2.270 122.592 120.300 0.037 0.000 2.097 72 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 72 Y C 1.967 177.873 175.900 0.010 0.000 1.152 72 Y CA 1.486 59.600 58.100 0.024 0.000 1.136 72 Y CB -0.470 37.997 38.460 0.012 0.000 0.975 72 Y HN 0.118 nan 8.280 nan 0.000 0.498 73 L N -0.818 120.346 121.223 -0.098 0.000 1.956 73 L HA -0.320 4.020 4.340 0.001 0.000 0.216 73 L C 2.442 179.222 176.870 -0.150 0.000 1.073 73 L CA 2.163 56.907 54.840 -0.161 0.000 0.762 73 L CB -1.130 40.959 42.059 0.049 0.000 0.889 73 L HN 0.380 nan 8.230 nan 0.000 0.433 74 Y N 0.598 120.766 120.300 -0.219 0.000 2.181 74 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 74 Y C 2.199 177.898 175.900 -0.334 0.000 1.179 74 Y CA 1.691 59.508 58.100 -0.471 0.000 1.179 74 Y CB -0.563 37.563 38.460 -0.557 0.000 0.973 74 Y HN 0.164 nan 8.280 nan 0.000 0.519 75 G N -0.385 108.267 108.800 -0.247 0.000 2.484 75 G HA2 -0.276 3.685 3.960 0.001 0.000 0.215 75 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 75 G C 1.701 176.402 174.900 -0.332 0.000 1.219 75 G CA 1.001 45.941 45.100 -0.266 0.000 0.791 75 G HN 0.575 nan 8.290 nan 0.000 0.550 76 A N -0.407 122.143 122.820 -0.450 0.000 2.206 76 A HA 0.388 4.708 4.320 0.001 0.000 0.211 76 A C 2.108 179.574 177.584 -0.196 0.000 1.158 76 A CA 0.507 52.340 52.037 -0.340 0.000 0.761 76 A CB -0.140 18.561 19.000 -0.498 0.000 0.801 76 A HN 0.357 nan 8.150 nan 0.000 0.473 77 L N -1.583 119.527 121.223 -0.188 0.000 2.640 77 L HA 0.119 4.459 4.340 0.001 0.000 0.230 77 L C 1.334 178.170 176.870 -0.057 0.000 1.123 77 L CA 0.160 54.965 54.840 -0.059 0.000 0.900 77 L CB 0.033 42.134 42.059 0.069 0.000 1.146 77 L HN 0.232 nan 8.230 nan 0.000 0.484 78 K N 0.784 121.070 120.400 -0.189 0.000 2.589 78 K HA -0.080 4.241 4.320 0.001 0.000 0.192 78 K C 0.135 176.666 176.600 -0.114 0.000 1.029 78 K CA -0.007 56.157 56.287 -0.204 0.000 1.031 78 K CB -0.499 31.761 32.500 -0.400 0.000 0.821 78 K HN 0.304 nan 8.250 nan 0.000 0.502 79 D N 1.216 121.572 120.400 -0.074 0.000 2.854 79 D HA -0.192 4.448 4.640 0.001 0.000 0.243 79 D C 0.193 176.449 176.300 -0.073 0.000 1.243 79 D CA 0.310 54.292 54.000 -0.030 0.000 0.883 79 D CB 0.118 40.945 40.800 0.044 0.000 1.145 79 D HN 0.203 nan 8.370 nan 0.000 0.555 80 I N 2.667 123.216 120.570 -0.035 0.000 3.425 80 I HA 0.068 4.238 4.170 0.001 0.000 0.298 80 I C 0.476 176.596 176.117 0.004 0.000 1.278 80 I CA -0.563 60.719 61.300 -0.030 0.000 1.475 80 I CB -0.535 37.462 38.000 -0.005 0.000 1.283 80 I HN 0.295 nan 8.210 nan 0.000 0.540 81 R N 1.567 122.081 120.500 0.022 0.000 2.652 81 R HA 0.538 4.879 4.340 0.001 0.000 0.271 81 R C 0.208 176.509 176.300 0.003 0.000 1.129 81 R CA 0.440 56.610 56.100 0.118 0.000 1.200 81 R CB 0.430 30.976 30.300 0.410 0.000 1.146 81 R HN 0.527 nan 8.270 nan 0.000 0.581 82 G N 1.344 110.090 108.800 -0.089 0.000 3.402 82 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 82 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 82 G C -1.107 173.602 174.900 -0.320 0.000 0.983 82 G CA -0.618 44.113 45.100 -0.616 0.000 0.821 82 G HN 0.372 nan 8.290 nan 0.000 0.500 83 K N 2.748 123.125 120.400 -0.038 0.000 2.265 83 K HA 0.585 4.906 4.320 0.001 0.000 0.267 83 K C 0.976 177.760 176.600 0.306 0.000 0.994 83 K CA -0.969 55.397 56.287 0.132 0.000 0.860 83 K CB 0.717 33.272 32.500 0.091 0.000 1.099 83 K HN 0.510 nan 8.250 nan 0.000 0.448 84 L N 5.424 126.834 121.223 0.312 0.000 2.700 84 L HA -0.110 4.230 4.340 0.001 0.000 0.272 84 L C 0.317 177.268 176.870 0.135 0.000 1.176 84 L CA 0.095 55.095 54.840 0.266 0.000 0.961 84 L CB 0.062 42.257 42.059 0.228 0.000 1.249 84 L HN 0.855 nan 8.230 nan 0.000 0.487 85 D N 2.796 123.238 120.400 0.070 0.000 2.137 85 D HA -0.162 4.478 4.640 0.001 0.000 0.193 85 D C 0.986 177.283 176.300 -0.004 0.000 0.993 85 D CA 1.553 55.558 54.000 0.008 0.000 0.846 85 D CB 0.166 40.928 40.800 -0.063 0.000 0.990 85 D HN 0.511 nan 8.370 nan 0.000 0.448 86 K N -0.155 120.222 120.400 -0.038 0.000 2.220 86 K HA 0.293 4.614 4.320 0.001 0.000 0.265 86 K C -0.133 176.478 176.600 0.018 0.000 0.988 86 K CA -0.710 55.566 56.287 -0.019 0.000 1.369 86 K CB -0.044 32.426 32.500 -0.049 0.000 2.234 86 K HN -0.076 nan 8.250 nan 0.000 0.900 87 D N -1.162 119.253 120.400 0.025 0.000 2.506 87 D HA 0.320 4.961 4.640 0.001 0.000 0.272 87 D C -1.254 175.138 176.300 0.154 0.000 1.214 87 D CA 0.013 54.062 54.000 0.083 0.000 1.067 87 D CB 0.647 41.486 40.800 0.065 0.000 1.117 87 D HN 0.244 nan 8.370 nan 0.000 0.578 88 W N 0.912 122.187 121.300 -0.042 0.000 3.651 88 W HA 0.383 5.043 4.660 0.001 0.000 0.322 88 W C -1.555 174.930 176.519 -0.057 0.000 1.132 88 W CA -0.949 56.356 57.345 -0.067 0.000 1.277 88 W CB 0.066 29.477 29.460 -0.081 0.000 1.249 88 W HN 0.311 nan 8.180 nan 0.000 0.448 89 S N 2.891 118.774 115.700 0.305 0.000 2.550 89 S HA 0.829 5.300 4.470 0.001 0.000 0.270 89 S C -1.327 173.294 174.600 0.034 0.000 1.145 89 S CA -0.787 57.435 58.200 0.036 0.000 0.852 89 S CB 2.218 65.429 63.200 0.019 0.000 1.119 89 S HN 0.613 nan 8.310 nan 0.000 0.465 90 S N 0.501 116.176 115.700 -0.041 0.000 2.546 90 S HA 0.661 5.132 4.470 0.001 0.000 0.272 90 S C -0.746 173.844 174.600 -0.017 0.000 1.140 90 S CA -0.715 57.454 58.200 -0.051 0.000 0.920 90 S CB -0.013 63.204 63.200 0.028 0.000 1.083 90 S HN 1.329 nan 8.310 nan 0.000 0.476 91 F N 3.000 122.893 119.950 -0.095 0.000 3.100 91 F HA -0.236 4.292 4.527 0.001 0.000 0.283 91 F C 1.625 177.305 175.800 -0.199 0.000 0.900 91 F CA 1.365 59.254 58.000 -0.186 0.000 1.010 91 F CB -1.455 37.238 39.000 -0.513 0.000 1.029 91 F HN 1.210 nan 8.300 nan 0.000 0.637 92 G N -0.900 107.897 108.800 -0.005 0.000 2.383 92 G HA2 -0.360 3.601 3.960 0.001 0.000 0.229 92 G HA3 -0.360 3.601 3.960 0.001 0.000 0.229 92 G C 0.176 175.062 174.900 -0.024 0.000 1.089 92 G CA -0.161 44.938 45.100 -0.000 0.000 0.640 92 G HN 0.305 nan 8.290 nan 0.000 0.510 93 I N 3.070 123.600 120.570 -0.066 0.000 2.742 93 I HA 0.128 4.298 4.170 0.001 0.000 0.287 93 I C 0.238 176.326 176.117 -0.048 0.000 1.186 93 I CA -0.115 61.155 61.300 -0.051 0.000 1.417 93 I CB 0.435 38.400 38.000 -0.059 0.000 1.377 93 I HN 0.217 nan 8.210 nan 0.000 0.556 94 N N 8.124 126.799 118.700 -0.040 0.000 2.521 94 N HA 0.201 4.942 4.740 0.001 0.000 0.236 94 N C 1.120 176.581 175.510 -0.081 0.000 1.067 94 N CA -0.191 52.831 53.050 -0.046 0.000 0.939 94 N CB 1.194 39.673 38.487 -0.013 0.000 1.201 94 N HN 0.555 nan 8.380 nan 0.000 0.511 95 I N 0.523 120.981 120.570 -0.186 0.000 2.202 95 I HA -0.106 4.065 4.170 0.001 0.000 0.242 95 I C 1.549 177.583 176.117 -0.139 0.000 1.091 95 I CA 1.021 62.153 61.300 -0.280 0.000 1.368 95 I CB 0.091 37.632 38.000 -0.766 0.000 1.058 95 I HN 0.448 nan 8.210 nan 0.000 0.410 96 G N -0.744 108.029 108.800 -0.044 0.000 2.788 96 G HA2 0.629 4.589 3.960 0.001 0.000 0.293 96 G HA3 0.629 4.589 3.960 0.001 0.000 0.293 96 G C -1.540 173.418 174.900 0.097 0.000 1.392 96 G CA -0.430 44.714 45.100 0.073 0.000 0.810 96 G HN -0.092 nan 8.290 nan 0.000 0.508 97 K N -1.191 119.272 120.400 0.106 0.000 2.562 97 K HA 0.554 4.874 4.320 0.001 0.000 0.267 97 K C -0.305 176.348 176.600 0.088 0.000 0.938 97 K CA -0.048 56.293 56.287 0.089 0.000 0.840 97 K CB 1.962 34.497 32.500 0.059 0.000 1.390 97 K HN 1.953 nan 8.250 nan 0.000 0.428 98 A N 1.796 124.660 122.820 0.074 0.000 1.833 98 A HA -0.055 4.265 4.320 0.001 0.000 0.244 98 A C 1.043 178.665 177.584 0.063 0.000 1.289 98 A CA 1.759 53.830 52.037 0.057 0.000 0.735 98 A CB -2.215 16.811 19.000 0.044 0.000 1.194 98 A HN 1.676 nan 8.150 nan 0.000 0.272 99 G N 0.657 109.500 108.800 0.072 0.000 2.196 99 G HA2 -0.332 3.629 3.960 0.001 0.000 0.268 99 G HA3 -0.332 3.629 3.960 0.001 0.000 0.268 99 G C 0.293 175.243 174.900 0.083 0.000 0.975 99 G CA 0.932 46.075 45.100 0.072 0.000 0.648 99 G HN 1.276 nan 8.290 nan 0.000 0.538 100 D N 0.519 120.975 120.400 0.094 0.000 2.429 100 D HA 0.345 4.985 4.640 0.001 0.000 0.233 100 D C 0.857 177.226 176.300 0.115 0.000 1.202 100 D CA 1.530 55.588 54.000 0.097 0.000 0.879 100 D CB 0.779 41.644 40.800 0.107 0.000 1.212 100 D HN 0.309 nan 8.370 nan 0.000 0.465 101 T N 1.564 116.175 114.554 0.094 0.000 2.779 101 T HA 0.613 4.964 4.350 0.001 0.000 0.280 101 T C -0.081 174.679 174.700 0.099 0.000 0.987 101 T CA -0.776 61.377 62.100 0.089 0.000 0.966 101 T CB 0.033 68.936 68.868 0.057 0.000 0.933 101 T HN 0.359 nan 8.240 nan 0.000 0.442 102 I N 1.359 122.007 120.570 0.131 0.000 3.074 102 I HA 0.969 5.139 4.170 0.001 0.000 0.310 102 I C -0.026 176.187 176.117 0.159 0.000 1.153 102 I CA -1.457 59.936 61.300 0.154 0.000 0.993 102 I CB 2.131 40.268 38.000 0.228 0.000 1.237 102 I HN 0.759 nan 8.210 nan 0.000 0.443 103 G N 1.942 110.797 108.800 0.091 0.000 2.537 103 G HA2 0.549 4.509 3.960 0.001 0.000 0.308 103 G HA3 0.549 4.509 3.960 0.001 0.000 0.308 103 G C 0.489 175.238 174.900 -0.251 0.000 1.237 103 G CA -0.982 44.063 45.100 -0.093 0.000 0.968 103 G HN 0.790 nan 8.290 nan 0.000 0.481 104 I N -0.508 119.519 120.570 -0.904 0.000 2.130 104 I HA -0.312 3.859 4.170 0.001 0.000 0.241 104 I C 1.809 177.605 176.117 -0.536 0.000 1.023 104 I CA 1.865 62.588 61.300 -0.961 0.000 1.293 104 I CB -0.277 36.949 38.000 -1.291 0.000 1.001 104 I HN 0.365 nan 8.210 nan 0.000 0.407 105 F N 0.872 120.724 119.950 -0.164 0.000 2.716 105 F HA -0.009 4.519 4.527 0.001 0.000 0.301 105 F C 0.803 176.596 175.800 -0.012 0.000 1.210 105 F CA 0.136 58.116 58.000 -0.033 0.000 1.422 105 F CB -0.551 38.494 39.000 0.076 0.000 1.073 105 F HN 0.034 nan 8.300 nan 0.000 0.525 106 D N 1.203 121.637 120.400 0.056 0.000 2.856 106 D HA 0.152 4.792 4.640 0.001 0.000 0.242 106 D C 0.242 176.538 176.300 -0.007 0.000 1.226 106 D CA 0.543 54.565 54.000 0.036 0.000 0.855 106 D CB -0.040 40.777 40.800 0.029 0.000 1.065 106 D HN 0.292 nan 8.370 nan 0.000 0.462 107 L N -0.781 120.454 121.223 0.019 0.000 2.804 107 L HA 0.149 4.490 4.340 0.001 0.000 0.294 107 L C -0.435 176.421 176.870 -0.023 0.000 1.355 107 L CA -0.443 54.379 54.840 -0.029 0.000 0.749 107 L CB 1.057 43.073 42.059 -0.072 0.000 1.103 107 L HN -0.235 nan 8.230 nan 0.000 0.542 108 V N -0.601 119.315 119.914 0.002 0.000 5.592 108 V HA -0.198 3.923 4.120 0.001 0.000 0.366 108 V C 0.304 176.360 176.094 -0.064 0.000 0.528 108 V CA 0.800 63.077 62.300 -0.038 0.000 1.340 108 V CB -1.456 30.319 31.823 -0.081 0.000 1.573 108 V HN 0.650 nan 8.190 nan 0.000 0.537 109 S N 3.916 119.591 115.700 -0.042 0.000 2.465 109 S HA 0.779 5.249 4.470 0.001 0.000 0.279 109 S C -0.216 174.316 174.600 -0.113 0.000 1.201 109 S CA -0.489 57.644 58.200 -0.112 0.000 1.053 109 S CB 0.574 63.680 63.200 -0.157 0.000 0.953 109 S HN 0.535 nan 8.310 nan 0.000 0.488 110 L N 4.424 125.576 121.223 -0.119 0.000 2.319 110 L HA 0.663 5.003 4.340 0.001 0.000 0.267 110 L C -0.007 176.887 176.870 0.039 0.000 1.011 110 L CA -1.091 53.749 54.840 0.000 0.000 0.818 110 L CB 1.874 44.012 42.059 0.132 0.000 1.316 110 L HN 0.527 nan 8.230 nan 0.000 0.432 111 K N 0.674 121.099 120.400 0.041 0.000 2.295 111 K HA 0.938 5.258 4.320 0.001 0.000 0.239 111 K C -0.859 175.738 176.600 -0.006 0.000 0.991 111 K CA -0.711 55.573 56.287 -0.005 0.000 0.845 111 K CB 2.521 34.983 32.500 -0.062 0.000 1.197 111 K HN 0.725 nan 8.250 nan 0.000 0.441 112 A N 0.582 123.367 122.820 -0.058 0.000 2.467 112 A HA 0.498 4.818 4.320 0.001 0.000 0.301 112 A C -1.100 176.418 177.584 -0.112 0.000 1.126 112 A CA -0.736 51.228 52.037 -0.122 0.000 0.632 112 A CB 0.465 19.305 19.000 -0.267 0.000 1.331 112 A HN 0.530 nan 8.150 nan 0.000 0.482 113 L N -0.808 120.339 121.223 -0.127 0.000 3.631 113 L HA -0.239 4.101 4.340 0.001 0.000 0.329 113 L C 0.236 177.057 176.870 -0.083 0.000 1.170 113 L CA 2.024 56.801 54.840 -0.104 0.000 1.293 113 L CB -0.626 41.369 42.059 -0.107 0.000 1.329 113 L HN 1.075 nan 8.230 nan 0.000 0.551 114 D N -1.814 118.540 120.400 -0.077 0.000 2.097 114 D HA 0.104 4.744 4.640 0.001 0.000 0.325 114 D C 0.678 176.938 176.300 -0.067 0.000 1.087 114 D CA 0.752 54.713 54.000 -0.064 0.000 0.917 114 D CB 0.324 41.092 40.800 -0.053 0.000 1.784 114 D HN 0.607 nan 8.370 nan 0.000 0.532 115 G N 1.802 110.557 108.800 -0.074 0.000 2.432 115 G HA2 0.481 4.442 3.960 0.001 0.000 0.257 115 G HA3 0.481 4.442 3.960 0.001 0.000 0.257 115 G C 0.525 175.358 174.900 -0.113 0.000 1.238 115 G CA 0.042 45.095 45.100 -0.078 0.000 0.838 115 G HN 0.065 nan 8.290 nan 0.000 0.547 116 V N 0.545 120.389 119.914 -0.116 0.000 4.306 116 V HA 0.800 4.920 4.120 0.001 0.000 0.303 116 V C 0.120 176.124 176.094 -0.150 0.000 1.454 116 V CA -0.832 61.355 62.300 -0.188 0.000 0.910 116 V CB 0.638 32.358 31.823 -0.171 0.000 1.241 116 V HN 0.547 nan 8.190 nan 0.000 0.466 117 L N -1.238 119.906 121.223 -0.131 0.000 3.031 117 L HA 0.701 5.042 4.340 0.001 0.000 0.225 117 L C -2.231 174.670 176.870 0.051 0.000 2.008 117 L CA -1.173 53.654 54.840 -0.022 0.000 2.397 117 L CB -0.668 41.397 42.059 0.009 0.000 2.358 117 L HN 0.495 nan 8.230 nan 0.000 0.593 118 P HA -0.014 nan 4.420 nan 0.000 0.269 118 P C -1.406 176.030 177.300 0.227 0.000 1.185 118 P CA 0.197 63.429 63.100 0.220 0.000 0.769 118 P CB -0.004 31.944 31.700 0.413 0.000 0.809 119 D N 0.577 121.095 120.400 0.196 0.000 2.372 119 D HA 0.144 4.785 4.640 0.001 0.000 0.243 119 D C 1.814 178.253 176.300 0.232 0.000 1.121 119 D CA 0.784 54.877 54.000 0.156 0.000 0.898 119 D CB 0.146 41.003 40.800 0.094 0.000 1.202 119 D HN 0.529 nan 8.370 nan 0.000 0.428 120 G N 1.529 110.436 108.800 0.178 0.000 3.326 120 G HA2 -0.322 3.638 3.960 0.001 0.000 0.373 120 G HA3 -0.322 3.638 3.960 0.001 0.000 0.373 120 G C 0.409 175.425 174.900 0.194 0.000 2.105 120 G CA 1.400 46.602 45.100 0.170 0.000 2.383 120 G HN 0.520 nan 8.290 nan 0.000 0.927 121 V N -0.138 119.831 119.914 0.093 0.000 2.559 121 V HA 0.569 4.689 4.120 0.001 0.000 0.289 121 V C 0.435 176.423 176.094 -0.177 0.000 1.036 121 V CA -0.007 62.260 62.300 -0.056 0.000 0.887 121 V CB 1.228 33.033 31.823 -0.029 0.000 1.022 121 V HN 0.562 nan 8.190 nan 0.000 0.442 122 S N 2.754 118.187 115.700 -0.445 0.000 2.207 122 S HA 0.156 4.627 4.470 0.001 0.000 0.226 122 S C 0.231 174.692 174.600 -0.232 0.000 1.286 122 S CA 0.070 58.027 58.200 -0.405 0.000 1.004 122 S CB 0.305 63.099 63.200 -0.678 0.000 0.907 122 S HN 0.933 nan 8.310 nan 0.000 0.443 123 D N 1.057 121.334 120.400 -0.205 0.000 2.352 123 D HA 0.303 4.943 4.640 0.001 0.000 0.245 123 D C 0.652 176.866 176.300 -0.142 0.000 1.224 123 D CA 0.063 53.981 54.000 -0.136 0.000 0.879 123 D CB 1.288 42.027 40.800 -0.101 0.000 1.057 123 D HN 0.498 nan 8.370 nan 0.000 0.491 124 A N 3.428 126.180 122.820 -0.113 0.000 2.131 124 A HA -0.232 4.088 4.320 0.001 0.000 0.220 124 A C 2.244 179.763 177.584 -0.107 0.000 1.158 124 A CA 1.408 53.385 52.037 -0.100 0.000 0.665 124 A CB -0.659 18.299 19.000 -0.070 0.000 0.795 124 A HN 0.724 nan 8.150 nan 0.000 0.460 125 S N -0.555 115.075 115.700 -0.117 0.000 2.421 125 S HA -0.234 4.237 4.470 0.001 0.000 0.239 125 S C 1.152 175.649 174.600 -0.173 0.000 1.054 125 S CA 1.508 59.630 58.200 -0.130 0.000 1.035 125 S CB -0.332 62.787 63.200 -0.136 0.000 0.840 125 S HN 0.580 nan 8.310 nan 0.000 0.475 126 R N 1.379 121.747 120.500 -0.219 0.000 2.312 126 R HA 0.626 4.966 4.340 0.001 0.000 0.311 126 R C 0.098 176.332 176.300 -0.109 0.000 1.004 126 R CA -0.029 55.923 56.100 -0.247 0.000 0.902 126 R CB 1.244 31.300 30.300 -0.406 0.000 1.073 126 R HN 0.243 nan 8.270 nan 0.000 0.457 127 T N 0.359 114.882 114.554 -0.050 0.000 2.797 127 T HA 0.259 4.609 4.350 0.001 0.000 0.267 127 T C 0.188 174.926 174.700 0.063 0.000 0.986 127 T CA -0.474 61.630 62.100 0.007 0.000 0.999 127 T CB 0.882 69.758 68.868 0.014 0.000 1.508 127 T HN 0.482 nan 8.240 nan 0.000 0.595 128 S N 1.338 117.086 115.700 0.079 0.000 2.942 128 S HA 0.309 4.780 4.470 0.001 0.000 0.244 128 S C 0.626 175.333 174.600 0.179 0.000 1.011 128 S CA -0.116 58.153 58.200 0.116 0.000 1.102 128 S CB -0.976 62.278 63.200 0.090 0.000 0.812 128 S HN 0.714 nan 8.310 nan 0.000 0.486 129 A N 1.552 124.513 122.820 0.235 0.000 3.048 129 A HA 0.267 4.588 4.320 0.001 0.000 0.264 129 A C 0.776 178.666 177.584 0.510 0.000 1.796 129 A CA -0.291 52.018 52.037 0.453 0.000 1.445 129 A CB -0.357 18.928 19.000 0.476 0.000 1.074 129 A HN 0.495 nan 8.150 nan 0.000 0.621 130 D N -0.157 120.414 120.400 0.284 0.000 3.361 130 D HA 0.018 4.659 4.640 0.001 0.000 0.202 130 D C 1.352 177.709 176.300 0.094 0.000 1.208 130 D CA 0.473 54.555 54.000 0.137 0.000 1.397 130 D CB -0.077 40.813 40.800 0.150 0.000 0.948 130 D HN 0.140 nan 8.370 nan 0.000 0.167 131 D N 0.314 120.791 120.400 0.129 0.000 2.269 131 D HA -0.294 4.346 4.640 0.001 0.000 0.191 131 D C 1.582 178.046 176.300 0.274 0.000 1.007 131 D CA 2.220 56.311 54.000 0.152 0.000 0.855 131 D CB -0.169 40.721 40.800 0.150 0.000 0.979 131 D HN 0.318 nan 8.370 nan 0.000 0.452 132 K N -1.016 119.564 120.400 0.301 0.000 2.113 132 K HA -0.239 4.081 4.320 0.001 0.000 0.224 132 K C 2.117 179.017 176.600 0.500 0.000 0.975 132 K CA 2.522 59.035 56.287 0.376 0.000 0.973 132 K CB -0.744 32.018 32.500 0.437 0.000 0.867 132 K HN 0.614 nan 8.250 nan 0.000 0.470 133 W N -1.928 119.546 121.300 0.291 0.000 2.977 133 W HA 0.186 4.846 4.660 0.001 0.000 0.236 133 W C 1.221 177.936 176.519 0.325 0.000 1.053 133 W CA -0.322 57.206 57.345 0.305 0.000 1.375 133 W CB -0.643 28.938 29.460 0.202 0.000 0.814 133 W HN -0.021 nan 8.180 nan 0.000 0.713 134 L N 2.471 123.135 121.223 -0.932 0.000 2.012 134 L HA -0.091 4.249 4.340 0.001 0.000 0.210 134 L C -0.439 176.376 176.870 -0.091 0.000 1.073 134 L CA 2.349 56.672 54.840 -0.860 0.000 0.748 134 L CB -1.760 39.818 42.059 -0.801 0.000 0.891 134 L HN -0.204 nan 8.230 nan 0.000 0.431 135 P HA -0.218 nan 4.420 nan 0.000 0.215 135 P C 2.009 179.301 177.300 -0.014 0.000 1.157 135 P CA 1.295 64.374 63.100 -0.036 0.000 0.868 135 P CB -0.091 31.387 31.700 -0.370 0.000 0.788 136 L N -2.083 119.197 121.223 0.095 0.000 2.051 136 L HA -0.281 4.060 4.340 0.001 0.000 0.214 136 L C 2.453 179.522 176.870 0.331 0.000 1.076 136 L CA 1.816 56.869 54.840 0.355 0.000 0.758 136 L CB -0.740 41.700 42.059 0.634 0.000 0.890 136 L HN -0.055 nan 8.230 nan 0.000 0.433 137 Y N 0.217 120.652 120.300 0.225 0.000 2.089 137 Y HA -0.312 4.238 4.550 0.001 0.000 0.282 137 Y C 2.384 178.449 175.900 0.276 0.000 1.139 137 Y CA 2.158 60.403 58.100 0.242 0.000 1.123 137 Y CB -0.384 38.206 38.460 0.217 0.000 0.980 137 Y HN 0.088 nan 8.280 nan 0.000 0.493 138 L N -0.422 121.075 121.223 0.457 0.000 2.010 138 L HA -0.349 3.992 4.340 0.001 0.000 0.219 138 L C 2.483 179.637 176.870 0.473 0.000 1.077 138 L CA 1.859 56.994 54.840 0.492 0.000 0.773 138 L CB -0.923 41.346 42.059 0.351 0.000 0.892 138 L HN 0.338 nan 8.230 nan 0.000 0.436 139 L N -0.853 120.559 121.223 0.314 0.000 2.056 139 L HA -0.114 4.227 4.340 0.001 0.000 0.207 139 L C 2.755 179.809 176.870 0.308 0.000 1.078 139 L CA 1.254 56.263 54.840 0.282 0.000 0.749 139 L CB -1.327 40.828 42.059 0.160 0.000 0.901 139 L HN 0.357 nan 8.230 nan 0.000 0.433 140 G N 0.863 109.813 108.800 0.250 0.000 2.547 140 G HA2 -0.288 3.672 3.960 0.001 0.000 0.221 140 G HA3 -0.288 3.672 3.960 0.001 0.000 0.221 140 G C 1.582 176.546 174.900 0.105 0.000 1.140 140 G CA 1.043 46.272 45.100 0.214 0.000 0.760 140 G HN 0.302 nan 8.290 nan 0.000 0.583 141 L N -0.984 120.239 121.223 -0.000 0.000 2.191 141 L HA -0.073 4.267 4.340 0.001 0.000 0.212 141 L C 2.518 179.252 176.870 -0.226 0.000 1.103 141 L CA 1.122 55.761 54.840 -0.336 0.000 0.769 141 L CB -0.597 41.099 42.059 -0.605 0.000 0.908 141 L HN 0.382 nan 8.230 nan 0.000 0.438 142 Y N 1.180 121.510 120.300 0.051 0.000 2.151 142 Y HA -0.356 4.194 4.550 0.001 0.000 0.284 142 Y C 2.992 178.902 175.900 0.017 0.000 1.166 142 Y CA 1.750 59.929 58.100 0.132 0.000 1.163 142 Y CB -0.035 38.534 38.460 0.182 0.000 0.974 142 Y HN 0.033 nan 8.280 nan 0.000 0.511 143 R N -0.092 120.334 120.500 -0.124 0.000 2.070 143 R HA -0.158 4.182 4.340 0.001 0.000 0.233 143 R C 2.003 178.210 176.300 -0.156 0.000 1.137 143 R CA 2.130 58.105 56.100 -0.208 0.000 0.945 143 R CB -0.590 29.679 30.300 -0.051 0.000 0.845 143 R HN 0.335 nan 8.270 nan 0.000 0.430 144 V N 0.405 120.262 119.914 -0.095 0.000 2.469 144 V HA -0.160 3.960 4.120 0.001 0.000 0.251 144 V C 2.282 178.335 176.094 -0.068 0.000 1.064 144 V CA 1.921 64.203 62.300 -0.030 0.000 1.066 144 V CB -0.988 30.833 31.823 -0.003 0.000 0.667 144 V HN 0.650 nan 8.190 nan 0.000 0.461 145 G N -0.728 107.928 108.800 -0.240 0.000 2.776 145 G HA2 -0.114 3.846 3.960 0.001 0.000 0.209 145 G HA3 -0.114 3.846 3.960 0.001 0.000 0.209 145 G C 1.716 176.565 174.900 -0.086 0.000 1.145 145 G CA 0.190 45.185 45.100 -0.175 0.000 0.791 145 G HN 0.468 nan 8.290 nan 0.000 0.530 146 R N -0.665 119.764 120.500 -0.119 0.000 2.087 146 R HA 0.075 4.415 4.340 0.001 0.000 0.213 146 R C 1.151 177.423 176.300 -0.046 0.000 1.137 146 R CA 0.391 56.430 56.100 -0.101 0.000 1.022 146 R CB -0.552 29.640 30.300 -0.180 0.000 0.920 146 R HN 0.208 nan 8.270 nan 0.000 0.451 147 T N 1.686 116.226 114.554 -0.023 0.000 2.831 147 T HA -0.045 4.305 4.350 0.001 0.000 0.291 147 T C 0.940 175.636 174.700 -0.007 0.000 0.981 147 T CA 0.189 62.294 62.100 0.009 0.000 1.174 147 T CB 0.743 69.644 68.868 0.054 0.000 0.929 147 T HN 0.183 nan 8.240 nan 0.000 0.532 148 Q N 3.495 123.286 119.800 -0.016 0.000 2.444 148 Q HA 0.103 4.443 4.340 0.001 0.000 0.206 148 Q C 0.297 176.265 176.000 -0.053 0.000 0.948 148 Q CA 0.460 56.236 55.803 -0.046 0.000 0.946 148 Q CB 0.122 28.845 28.738 -0.024 0.000 1.027 148 Q HN 0.656 nan 8.270 nan 0.000 0.513 149 M N -0.854 118.745 119.600 -0.001 0.000 2.777 149 M HA 0.322 4.802 4.480 0.001 0.000 0.307 149 M C -2.091 174.308 176.300 0.167 0.000 1.228 149 M CA -2.689 52.638 55.300 0.046 0.000 0.871 149 M CB -0.176 32.458 32.600 0.057 0.000 1.721 149 M HN -0.360 nan 8.290 nan 0.000 0.487 150 P HA -0.179 nan 4.420 nan 0.000 0.221 150 P C 1.128 178.587 177.300 0.265 0.000 1.141 150 P CA 1.268 64.555 63.100 0.312 0.000 0.794 150 P CB -0.019 31.775 31.700 0.157 0.000 0.764 151 E N -0.408 119.909 120.200 0.195 0.000 2.267 151 E HA -0.219 4.131 4.350 0.001 0.000 0.197 151 E C 1.781 178.477 176.600 0.161 0.000 0.998 151 E CA 0.828 57.307 56.400 0.131 0.000 0.830 151 E CB -0.401 29.357 29.700 0.096 0.000 0.751 151 E HN 0.437 nan 8.360 nan 0.000 0.491 152 Y N 0.003 120.329 120.300 0.043 0.000 2.128 152 Y HA -0.157 4.393 4.550 0.001 0.000 0.284 152 Y C 1.947 177.893 175.900 0.078 0.000 1.154 152 Y CA 1.020 59.157 58.100 0.061 0.000 1.149 152 Y CB -0.434 38.072 38.460 0.077 0.000 0.976 152 Y HN -0.138 nan 8.280 nan 0.000 0.505 153 R N 0.898 121.000 120.500 -0.663 0.000 2.285 153 R HA -0.042 4.298 4.340 0.001 0.000 0.213 153 R C 1.609 177.793 176.300 -0.193 0.000 1.068 153 R CA 0.729 56.501 56.100 -0.547 0.000 1.004 153 R CB -0.410 29.535 30.300 -0.591 0.000 0.873 153 R HN 0.365 nan 8.270 nan 0.000 0.467 154 K N 0.623 120.973 120.400 -0.084 0.000 2.076 154 K HA -0.009 4.312 4.320 0.001 0.000 0.204 154 K C 1.841 178.454 176.600 0.022 0.000 1.051 154 K CA 1.225 57.503 56.287 -0.016 0.000 0.949 154 K CB 0.062 32.572 32.500 0.016 0.000 0.726 154 K HN -0.070 nan 8.250 nan 0.000 0.443 155 K N 0.182 120.610 120.400 0.047 0.000 2.031 155 K HA 0.066 4.387 4.320 0.001 0.000 0.205 155 K C 1.949 178.626 176.600 0.128 0.000 1.049 155 K CA 0.729 57.083 56.287 0.112 0.000 0.939 155 K CB -0.210 32.362 32.500 0.119 0.000 0.717 155 K HN -0.026 nan 8.250 nan 0.000 0.438 156 L N 0.431 121.696 121.223 0.070 0.000 2.042 156 L HA -0.251 4.089 4.340 0.001 0.000 0.210 156 L C 2.362 179.266 176.870 0.056 0.000 1.076 156 L CA 0.997 55.885 54.840 0.081 0.000 0.749 156 L CB -0.198 41.910 42.059 0.081 0.000 0.893 156 L HN 0.369 nan 8.230 nan 0.000 0.432 157 M N -0.375 119.228 119.600 0.005 0.000 2.255 157 M HA -0.336 4.145 4.480 0.001 0.000 0.260 157 M C 2.067 178.386 176.300 0.033 0.000 1.069 157 M CA 2.193 57.492 55.300 -0.001 0.000 1.089 157 M CB -1.079 31.509 32.600 -0.021 0.000 1.269 157 M HN 0.258 nan 8.290 nan 0.000 0.434 158 D N -0.665 119.775 120.400 0.066 0.000 2.218 158 D HA -0.069 4.571 4.640 0.001 0.000 0.204 158 D C 1.802 178.109 176.300 0.011 0.000 0.976 158 D CA 1.406 55.460 54.000 0.090 0.000 0.853 158 D CB -0.426 40.487 40.800 0.188 0.000 0.939 158 D HN 0.535 nan 8.370 nan 0.000 0.481 159 G N 0.189 109.014 108.800 0.042 0.000 2.479 159 G HA2 -0.140 3.820 3.960 0.001 0.000 0.220 159 G HA3 -0.140 3.820 3.960 0.001 0.000 0.220 159 G C 1.541 176.387 174.900 -0.091 0.000 1.115 159 G CA 1.372 46.411 45.100 -0.101 0.000 0.757 159 G HN 0.448 nan 8.290 nan 0.000 0.560 160 L N -2.266 118.967 121.223 0.017 0.000 2.624 160 L HA 0.320 4.661 4.340 0.001 0.000 0.222 160 L C 2.273 179.166 176.870 0.038 0.000 1.046 160 L CA 1.406 56.301 54.840 0.091 0.000 0.872 160 L CB -0.794 41.374 42.059 0.181 0.000 1.190 160 L HN -0.020 nan 8.230 nan 0.000 0.487 161 T N -2.679 111.884 114.554 0.015 0.000 3.077 161 T HA -0.051 4.300 4.350 0.001 0.000 0.269 161 T C 1.323 176.018 174.700 -0.008 0.000 1.146 161 T CA 1.528 63.632 62.100 0.007 0.000 1.091 161 T CB -0.909 67.965 68.868 0.011 0.000 0.892 161 T HN 0.508 nan 8.240 nan 0.000 0.533 162 N N 0.489 119.160 118.700 -0.049 0.000 2.187 162 N HA -0.036 4.705 4.740 0.001 0.000 0.191 162 N C 1.780 177.285 175.510 -0.007 0.000 1.057 162 N CA 0.724 53.730 53.050 -0.073 0.000 0.913 162 N CB -0.075 38.250 38.487 -0.270 0.000 1.089 162 N HN 0.051 nan 8.380 nan 0.000 0.472 163 Q N 0.129 119.948 119.800 0.032 0.000 2.483 163 Q HA -0.397 3.943 4.340 0.001 0.000 0.229 163 Q C 2.194 178.226 176.000 0.054 0.000 1.113 163 Q CA 2.202 58.084 55.803 0.131 0.000 1.004 163 Q CB -1.812 27.049 28.738 0.205 0.000 1.033 163 Q HN 0.627 nan 8.270 nan 0.000 0.534 164 C N 0.703 120.009 119.300 0.010 0.000 2.399 164 C HA -0.187 4.274 4.460 0.001 0.000 0.282 164 C C 1.028 175.991 174.990 -0.044 0.000 1.227 164 C CA 0.783 59.779 59.018 -0.037 0.000 1.827 164 C CB -1.208 26.518 27.740 -0.023 0.000 2.068 164 C HN 0.415 nan 8.230 nan 0.000 0.500 165 K N 1.440 121.834 120.400 -0.010 0.000 2.049 165 K HA 0.003 4.323 4.320 0.001 0.000 0.246 165 K C 0.464 177.052 176.600 -0.021 0.000 1.240 165 K CA 0.678 56.962 56.287 -0.005 0.000 1.305 165 K CB -0.650 31.861 32.500 0.018 0.000 0.861 165 K HN 0.292 nan 8.250 nan 0.000 0.407 166 M N 0.074 119.649 119.600 -0.041 0.000 2.921 166 M HA -0.199 4.282 4.480 0.001 0.000 0.206 166 M C -0.247 176.000 176.300 -0.089 0.000 0.574 166 M CA 1.123 56.396 55.300 -0.045 0.000 0.746 166 M CB -2.113 30.478 32.600 -0.015 0.000 2.693 166 M HN 0.615 nan 8.290 nan 0.000 0.439 167 I N -0.407 120.067 120.570 -0.161 0.000 3.578 167 I HA 0.130 4.301 4.170 0.001 0.000 0.321 167 I C 0.088 175.978 176.117 -0.378 0.000 1.510 167 I CA -0.516 60.585 61.300 -0.332 0.000 1.002 167 I CB 0.337 37.995 38.000 -0.570 0.000 1.427 167 I HN 0.220 nan 8.210 nan 0.000 0.575 168 N N 3.432 122.003 118.700 -0.214 0.000 2.396 168 N HA 0.028 4.768 4.740 0.001 0.000 0.287 168 N C 0.193 175.592 175.510 -0.185 0.000 1.316 168 N CA 0.610 53.561 53.050 -0.166 0.000 0.972 168 N CB 0.907 39.338 38.487 -0.093 0.000 1.341 168 N HN 0.403 nan 8.380 nan 0.000 0.487 169 E N 1.169 121.227 120.200 -0.236 0.000 3.032 169 E HA 0.422 4.772 4.350 0.001 0.000 0.229 169 E C 0.350 176.916 176.600 -0.056 0.000 0.857 169 E CA -0.336 55.959 56.400 -0.175 0.000 1.257 169 E CB 0.946 30.467 29.700 -0.298 0.000 1.676 169 E HN 0.437 nan 8.360 nan 0.000 0.480 170 Q N -0.797 119.004 119.800 0.002 0.000 2.885 170 Q HA 0.223 4.564 4.340 0.001 0.000 0.353 170 Q C -0.276 175.846 176.000 0.203 0.000 0.784 170 Q CA -0.823 55.038 55.803 0.097 0.000 0.840 170 Q CB 0.483 29.271 28.738 0.085 0.000 1.306 170 Q HN 0.307 nan 8.270 nan 0.000 0.510 171 F N 1.619 121.603 119.950 0.057 0.000 2.684 171 F HA -0.170 4.357 4.527 0.000 0.000 0.334 171 F C 1.235 177.063 175.800 0.046 0.000 1.170 171 F CA 1.401 59.455 58.000 0.089 0.000 1.376 171 F CB 0.432 39.461 39.000 0.048 0.000 1.056 171 F HN 0.620 nan 8.300 nan 0.000 0.632 172 E N 0.615 120.642 120.200 -0.288 0.000 3.203 172 E HA 0.237 4.587 4.350 0.001 0.000 0.200 172 E C -2.231 174.093 176.600 -0.459 0.000 1.089 172 E CA 0.076 56.297 56.400 -0.299 0.000 1.430 172 E CB -0.242 29.337 29.700 -0.202 0.000 1.328 172 E HN 0.356 nan 8.360 nan 0.000 0.580 173 P HA 0.209 nan 4.420 nan 0.000 0.297 173 P C 0.141 176.997 177.300 -0.742 0.000 1.303 173 P CA 0.143 62.866 63.100 -0.628 0.000 0.753 173 P CB 0.617 31.929 31.700 -0.647 0.000 1.281 174 L N -2.184 118.862 121.223 -0.295 0.000 2.815 174 L HA 0.261 4.602 4.340 0.001 0.000 0.241 174 L C 0.772 177.735 176.870 0.156 0.000 1.047 174 L CA -0.027 54.870 54.840 0.094 0.000 0.939 174 L CB -0.384 41.720 42.059 0.075 0.000 1.490 174 L HN 0.048 nan 8.230 nan 0.000 0.510 175 V N 3.930 123.842 119.914 -0.003 0.000 2.485 175 V HA 0.110 4.230 4.120 0.001 0.000 0.287 175 V C -1.014 175.112 176.094 0.053 0.000 1.022 175 V CA -1.073 61.233 62.300 0.010 0.000 1.067 175 V CB 0.806 32.594 31.823 -0.059 0.000 0.967 175 V HN 0.008 nan 8.190 nan 0.000 0.479 176 P HA -0.215 nan 4.420 nan 0.000 0.216 176 P C 0.539 178.009 177.300 0.282 0.000 0.860 176 P CA 1.857 65.136 63.100 0.299 0.000 1.042 176 P CB 0.197 32.009 31.700 0.186 0.000 0.716 177 E N -4.680 115.513 120.200 -0.011 0.000 1.610 177 E HA 0.215 4.565 4.350 0.001 0.000 0.208 177 E C -0.374 176.104 176.600 -0.205 0.000 2.349 177 E CA 0.446 56.780 56.400 -0.111 0.000 1.502 177 E CB -0.718 28.903 29.700 -0.130 0.000 0.943 177 E HN 0.435 nan 8.360 nan 0.000 0.798 178 G N 0.701 109.364 108.800 -0.229 0.000 2.138 178 G HA2 -0.166 3.794 3.960 0.001 0.000 0.193 178 G HA3 -0.166 3.794 3.960 0.001 0.000 0.193 178 G C -0.355 174.495 174.900 -0.083 0.000 0.998 178 G CA 0.545 45.537 45.100 -0.180 0.000 0.668 178 G HN 0.504 nan 8.290 nan 0.000 0.516 179 R N -1.309 119.161 120.500 -0.049 0.000 1.527 179 R HA -0.024 4.316 4.340 0.001 0.000 0.409 179 R C -0.267 176.026 176.300 -0.012 0.000 1.220 179 R CA 0.730 56.825 56.100 -0.009 0.000 0.785 179 R CB -1.386 28.912 30.300 -0.005 0.000 2.676 179 R HN 0.527 nan 8.270 nan 0.000 0.498 180 D N 0.625 121.021 120.400 -0.006 0.000 1.422 180 D HA -0.060 4.581 4.640 0.001 0.000 0.858 180 D C 0.746 177.022 176.300 -0.040 0.000 0.332 180 D CA 0.898 54.888 54.000 -0.017 0.000 1.358 180 D CB -0.627 40.154 40.800 -0.031 0.000 1.120 180 D HN 0.148 nan 8.370 nan 0.000 0.376 181 I N 1.976 122.487 120.570 -0.100 0.000 2.265 181 I HA 0.068 4.238 4.170 0.001 0.000 0.225 181 I C 2.387 178.366 176.117 -0.229 0.000 1.061 181 I CA 1.747 62.906 61.300 -0.236 0.000 1.357 181 I CB -0.999 36.690 38.000 -0.518 0.000 1.150 181 I HN 0.283 nan 8.210 nan 0.000 0.402 182 F N -0.326 119.337 119.950 -0.478 0.000 2.724 182 F HA 0.278 4.806 4.527 0.001 0.000 0.306 182 F C 1.349 176.713 175.800 -0.725 0.000 1.100 182 F CA -0.367 56.965 58.000 -1.113 0.000 1.255 182 F CB -0.677 37.279 39.000 -1.740 0.000 1.072 182 F HN 0.141 nan 8.300 nan 0.000 0.589 183 D N 2.102 122.723 120.400 0.369 0.000 2.393 183 D HA -0.177 4.464 4.640 0.001 0.000 0.220 183 D C 1.569 177.915 176.300 0.076 0.000 0.974 183 D CA 1.290 55.373 54.000 0.138 0.000 0.931 183 D CB -0.759 40.130 40.800 0.149 0.000 0.889 183 D HN 0.440 nan 8.370 nan 0.000 0.512 184 V N -5.221 114.742 119.914 0.081 0.000 3.528 184 V HA 0.226 4.346 4.120 0.001 0.000 0.294 184 V C 1.428 177.682 176.094 0.266 0.000 1.404 184 V CA -0.718 61.671 62.300 0.149 0.000 1.065 184 V CB -0.696 31.202 31.823 0.126 0.000 0.904 184 V HN 0.013 nan 8.190 nan 0.000 0.435 185 W N 2.850 124.171 121.300 0.034 0.000 2.342 185 W HA 0.045 4.705 4.660 0.001 0.000 0.297 185 W C 2.468 179.057 176.519 0.117 0.000 1.213 185 W CA 1.473 58.747 57.345 -0.119 0.000 1.251 185 W CB -1.363 27.800 29.460 -0.495 0.000 1.136 185 W HN 0.423 nan 8.180 nan 0.000 0.526 186 G N -0.611 108.492 108.800 0.505 0.000 2.527 186 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 186 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 186 G C 1.333 176.423 174.900 0.317 0.000 1.117 186 G CA 0.886 46.295 45.100 0.514 0.000 0.759 186 G HN 0.441 nan 8.290 nan 0.000 0.556 187 N N -0.224 118.625 118.700 0.248 0.000 2.353 187 N HA -0.024 4.716 4.740 0.001 0.000 0.185 187 N C -0.279 175.317 175.510 0.144 0.000 1.098 187 N CA -0.204 52.947 53.050 0.167 0.000 0.872 187 N CB 0.166 38.734 38.487 0.134 0.000 0.970 187 N HN 0.107 nan 8.380 nan 0.000 0.467 188 D N 0.754 121.258 120.400 0.173 0.000 2.411 188 D HA -0.001 4.639 4.640 0.001 0.000 0.225 188 D C 1.135 177.512 176.300 0.129 0.000 1.156 188 D CA -0.106 53.972 54.000 0.131 0.000 0.874 188 D CB 1.159 42.020 40.800 0.101 0.000 1.034 188 D HN 0.219 nan 8.370 nan 0.000 0.502 189 S N 3.783 119.540 115.700 0.094 0.000 2.440 189 S HA -0.205 4.265 4.470 0.001 0.000 0.240 189 S C 1.267 175.905 174.600 0.064 0.000 1.014 189 S CA 0.902 59.147 58.200 0.074 0.000 0.980 189 S CB 0.009 63.253 63.200 0.072 0.000 0.775 189 S HN 0.455 nan 8.310 nan 0.000 0.499 190 N N -0.035 118.713 118.700 0.081 0.000 2.368 190 N HA 0.064 4.805 4.740 0.001 0.000 0.176 190 N C 1.333 176.888 175.510 0.076 0.000 1.021 190 N CA 1.014 54.103 53.050 0.066 0.000 0.888 190 N CB -0.485 38.043 38.487 0.068 0.000 0.995 190 N HN 0.687 nan 8.380 nan 0.000 0.437 191 Y N 2.239 122.506 120.300 -0.054 0.000 2.070 191 Y HA -0.289 4.261 4.550 0.001 0.000 0.279 191 Y C 2.790 178.605 175.900 -0.142 0.000 1.134 191 Y CA 2.564 60.606 58.100 -0.097 0.000 1.113 191 Y CB -0.602 37.800 38.460 -0.097 0.000 0.981 191 Y HN 0.129 nan 8.280 nan 0.000 0.487 192 T N -1.184 113.219 114.554 -0.252 0.000 2.653 192 T HA -0.325 4.025 4.350 0.001 0.000 0.268 192 T C 1.726 176.218 174.700 -0.347 0.000 1.035 192 T CA 2.174 64.003 62.100 -0.451 0.000 1.154 192 T CB -0.672 68.060 68.868 -0.226 0.000 0.862 192 T HN 0.378 nan 8.240 nan 0.000 0.441 193 K N 0.549 120.870 120.400 -0.132 0.000 2.160 193 K HA -0.002 4.319 4.320 0.001 0.000 0.206 193 K C 2.258 178.869 176.600 0.018 0.000 1.047 193 K CA 1.689 57.993 56.287 0.027 0.000 0.930 193 K CB -0.403 32.180 32.500 0.138 0.000 0.720 193 K HN 0.511 nan 8.250 nan 0.000 0.450 194 I N -0.082 120.444 120.570 -0.073 0.000 2.233 194 I HA -0.237 3.934 4.170 0.001 0.000 0.243 194 I C 2.078 178.064 176.117 -0.218 0.000 1.093 194 I CA 0.804 62.079 61.300 -0.041 0.000 1.380 194 I CB -0.220 37.794 38.000 0.023 0.000 1.067 194 I HN -0.077 nan 8.210 nan 0.000 0.413 195 V N 1.381 121.049 119.914 -0.409 0.000 2.282 195 V HA -0.348 3.772 4.120 0.001 0.000 0.249 195 V C 2.750 178.631 176.094 -0.354 0.000 1.057 195 V CA 2.195 64.244 62.300 -0.417 0.000 1.032 195 V CB -1.153 30.251 31.823 -0.698 0.000 0.645 195 V HN 0.508 nan 8.190 nan 0.000 0.447 196 A N -0.069 122.447 122.820 -0.506 0.000 1.877 196 A HA -0.110 4.210 4.320 0.001 0.000 0.216 196 A C 2.449 179.642 177.584 -0.650 0.000 1.186 196 A CA 2.171 53.703 52.037 -0.843 0.000 0.620 196 A CB -0.895 17.176 19.000 -1.548 0.000 0.822 196 A HN 0.593 nan 8.150 nan 0.000 0.443 197 A N -0.651 122.048 122.820 -0.200 0.000 1.908 197 A HA -0.025 4.296 4.320 0.001 0.000 0.218 197 A C 2.257 179.750 177.584 -0.151 0.000 1.181 197 A CA 1.883 53.933 52.037 0.022 0.000 0.627 197 A CB -0.946 18.052 19.000 -0.003 0.000 0.818 197 A HN 0.386 nan 8.150 nan 0.000 0.445 198 V N 0.104 119.893 119.914 -0.208 0.000 2.307 198 V HA -0.266 3.855 4.120 0.001 0.000 0.245 198 V C 2.291 178.437 176.094 0.087 0.000 1.045 198 V CA 2.525 64.758 62.300 -0.111 0.000 1.024 198 V CB -0.802 31.007 31.823 -0.024 0.000 0.651 198 V HN 0.701 nan 8.190 nan 0.000 0.449 199 D N -0.617 119.797 120.400 0.023 0.000 2.092 199 D HA -0.261 4.380 4.640 0.001 0.000 0.193 199 D C 2.198 178.582 176.300 0.140 0.000 0.994 199 D CA 1.893 55.972 54.000 0.132 0.000 0.828 199 D CB -0.159 40.703 40.800 0.103 0.000 0.963 199 D HN 0.350 nan 8.370 nan 0.000 0.450 200 M N -0.808 118.705 119.600 -0.145 0.000 2.202 200 M HA -0.153 4.328 4.480 0.001 0.000 0.262 200 M C 1.685 178.138 176.300 0.256 0.000 1.063 200 M CA 1.245 56.583 55.300 0.062 0.000 1.097 200 M CB -0.147 32.428 32.600 -0.043 0.000 1.382 200 M HN 0.185 nan 8.290 nan 0.000 0.413 201 F N 0.058 120.032 119.950 0.040 0.000 2.128 201 F HA -0.076 4.451 4.527 0.001 0.000 0.295 201 F C 1.263 177.095 175.800 0.054 0.000 1.100 201 F CA 1.617 59.637 58.000 0.033 0.000 1.260 201 F CB -0.305 38.526 39.000 -0.283 0.000 1.009 201 F HN 0.065 nan 8.300 nan 0.000 0.476 202 F N -1.141 119.007 119.950 0.329 0.000 2.710 202 F HA -0.011 4.516 4.527 0.001 0.000 0.298 202 F C 2.251 178.104 175.800 0.088 0.000 1.137 202 F CA 0.723 58.844 58.000 0.203 0.000 1.444 202 F CB -0.519 38.650 39.000 0.281 0.000 1.111 202 F HN 0.112 nan 8.300 nan 0.000 0.580 203 H N -0.004 119.165 119.070 0.165 0.000 2.457 203 H HA -0.193 4.363 4.556 0.001 0.000 0.294 203 H C 2.117 177.362 175.328 -0.139 0.000 1.064 203 H CA 1.768 57.849 56.048 0.054 0.000 1.330 203 H CB 0.139 29.955 29.762 0.090 0.000 1.395 203 H HN 0.217 nan 8.280 nan 0.000 0.541 204 M N -0.483 118.939 119.600 -0.296 0.000 2.216 204 M HA 0.097 4.577 4.480 0.001 0.000 0.264 204 M C 0.050 175.880 176.300 -0.784 0.000 1.080 204 M CA 1.352 56.196 55.300 -0.759 0.000 1.153 204 M CB 0.055 31.877 32.600 -1.297 0.000 1.356 204 M HN 0.134 nan 8.290 nan 0.000 0.432 205 F N 1.211 120.965 119.950 -0.327 0.000 2.894 205 F HA 0.341 4.869 4.527 0.001 0.000 0.310 205 F C 1.150 176.960 175.800 0.017 0.000 1.204 205 F CA -0.344 57.554 58.000 -0.169 0.000 1.290 205 F CB -0.875 37.988 39.000 -0.229 0.000 1.317 205 F HN 0.118 nan 8.300 nan 0.000 0.545 206 K N 0.562 120.974 120.400 0.020 0.000 2.127 206 K HA -0.233 4.087 4.320 0.001 0.000 0.212 206 K C 0.573 177.232 176.600 0.099 0.000 1.050 206 K CA 1.507 57.813 56.287 0.031 0.000 0.929 206 K CB -0.074 32.376 32.500 -0.084 0.000 0.715 206 K HN 0.316 nan 8.250 nan 0.000 0.457 207 K N 1.125 121.597 120.400 0.119 0.000 2.266 207 K HA 0.139 4.459 4.320 0.001 0.000 0.274 207 K C -0.854 175.875 176.600 0.215 0.000 1.090 207 K CA -0.223 56.133 56.287 0.114 0.000 0.925 207 K CB 0.719 33.255 32.500 0.061 0.000 1.225 207 K HN 0.132 nan 8.250 nan 0.000 0.458 208 H N 2.037 121.148 119.070 0.068 0.000 3.151 208 H HA -0.023 4.533 4.556 0.001 0.000 0.333 208 H C 0.328 175.642 175.328 -0.023 0.000 1.093 208 H CA -0.327 55.774 56.048 0.087 0.000 1.342 208 H CB 1.183 31.108 29.762 0.271 0.000 1.983 208 H HN 0.714 nan 8.280 nan 0.000 0.503 209 E N 1.663 121.791 120.200 -0.119 0.000 2.136 209 E HA -0.197 4.154 4.350 0.001 0.000 0.202 209 E C 1.103 177.676 176.600 -0.044 0.000 1.019 209 E CA 2.100 58.462 56.400 -0.064 0.000 0.819 209 E CB -0.215 29.421 29.700 -0.107 0.000 0.739 209 E HN 0.348 nan 8.360 nan 0.000 0.458 210 C N 0.650 120.044 119.300 0.157 0.000 2.626 210 C HA 0.407 4.867 4.460 0.001 0.000 0.266 210 C C 2.513 176.929 174.990 -0.956 0.000 1.317 210 C CA -0.031 58.775 59.018 -0.354 0.000 1.716 210 C CB -0.968 26.758 27.740 -0.025 0.000 1.819 210 C HN 0.598 nan 8.230 nan 0.000 0.578 211 A N 1.478 123.822 122.820 -0.793 0.000 2.272 211 A HA -0.115 4.205 4.320 0.001 0.000 0.213 211 A C 2.178 179.444 177.584 -0.530 0.000 1.183 211 A CA 1.706 53.111 52.037 -1.053 0.000 0.719 211 A CB -0.485 18.349 19.000 -0.278 0.000 0.771 211 A HN 0.720 nan 8.150 nan 0.000 0.484 212 S N -0.797 114.638 115.700 -0.441 0.000 2.442 212 S HA -0.138 4.332 4.470 0.001 0.000 0.236 212 S C 1.557 176.128 174.600 -0.048 0.000 1.007 212 S CA 0.994 59.074 58.200 -0.201 0.000 0.965 212 S CB -1.012 62.077 63.200 -0.185 0.000 0.773 212 S HN 0.571 nan 8.310 nan 0.000 0.504 213 F N 1.959 121.860 119.950 -0.083 0.000 2.373 213 F HA -0.017 4.510 4.527 0.001 0.000 0.300 213 F C 2.792 178.693 175.800 0.168 0.000 1.080 213 F CA 0.208 58.253 58.000 0.075 0.000 1.417 213 F CB -0.171 38.901 39.000 0.121 0.000 1.070 213 F HN 0.112 nan 8.300 nan 0.000 0.546 214 R N 0.155 120.827 120.500 0.286 0.000 2.127 214 R HA -0.196 4.144 4.340 0.001 0.000 0.238 214 R C 0.464 176.928 176.300 0.274 0.000 1.134 214 R CA 0.519 56.792 56.100 0.288 0.000 0.975 214 R CB -1.140 29.294 30.300 0.223 0.000 0.865 214 R HN 0.316 nan 8.270 nan 0.000 0.447 215 Y N 0.920 121.318 120.300 0.164 0.000 2.904 215 Y HA -0.114 4.436 4.550 0.001 0.000 0.336 215 Y C 1.649 177.646 175.900 0.163 0.000 1.263 215 Y CA 1.262 59.449 58.100 0.145 0.000 1.547 215 Y CB 0.339 38.882 38.460 0.138 0.000 1.272 215 Y HN 0.521 nan 8.280 nan 0.000 0.596 216 G N 3.220 112.021 108.800 0.003 0.000 2.382 216 G HA2 -0.447 3.514 3.960 0.001 0.000 0.259 216 G HA3 -0.447 3.514 3.960 0.001 0.000 0.259 216 G C 1.085 176.115 174.900 0.218 0.000 1.009 216 G CA 1.073 46.273 45.100 0.165 0.000 0.625 216 G HN 0.810 nan 8.290 nan 0.000 0.541 217 T N -0.296 114.403 114.554 0.242 0.000 3.100 217 T HA 0.384 4.735 4.350 0.001 0.000 0.253 217 T C 2.172 177.002 174.700 0.218 0.000 1.118 217 T CA 0.943 63.187 62.100 0.240 0.000 1.058 217 T CB -0.140 68.857 68.868 0.216 0.000 0.953 217 T HN 0.462 nan 8.240 nan 0.000 0.515 218 I N 1.339 122.008 120.570 0.166 0.000 2.617 218 I HA -0.011 4.159 4.170 0.001 0.000 0.256 218 I C 1.803 177.996 176.117 0.126 0.000 1.167 218 I CA 0.783 62.174 61.300 0.151 0.000 1.469 218 I CB 0.236 38.296 38.000 0.099 0.000 1.098 218 I HN 0.150 nan 8.210 nan 0.000 0.436 219 V N -1.387 118.576 119.914 0.082 0.000 3.611 219 V HA 0.012 4.132 4.120 0.001 0.000 0.281 219 V C 1.778 177.930 176.094 0.097 0.000 1.247 219 V CA 1.106 63.431 62.300 0.042 0.000 1.198 219 V CB -1.241 30.547 31.823 -0.057 0.000 0.977 219 V HN 0.488 nan 8.190 nan 0.000 0.445 220 S N 0.019 115.843 115.700 0.207 0.000 2.503 220 S HA 0.131 4.602 4.470 0.001 0.000 0.215 220 S C 1.263 175.950 174.600 0.145 0.000 1.003 220 S CA -0.121 58.232 58.200 0.254 0.000 0.910 220 S CB -0.262 63.124 63.200 0.310 0.000 0.790 220 S HN 0.704 nan 8.310 nan 0.000 0.514 221 R N 0.592 121.138 120.500 0.077 0.000 2.296 221 R HA 0.281 4.622 4.340 0.001 0.000 0.323 221 R C -0.830 175.351 176.300 -0.199 0.000 1.067 221 R CA -0.062 55.830 56.100 -0.347 0.000 0.946 221 R CB -0.768 29.384 30.300 -0.247 0.000 0.991 221 R HN 0.375 nan 8.270 nan 0.000 0.448 222 F N 0.844 120.637 119.950 -0.262 0.000 2.884 222 F HA -0.305 4.223 4.527 0.001 0.000 0.294 222 F C 0.446 176.209 175.800 -0.061 0.000 0.723 222 F CA 0.980 58.890 58.000 -0.150 0.000 1.294 222 F CB -1.028 37.894 39.000 -0.131 0.000 1.551 222 F HN 0.597 nan 8.300 nan 0.000 0.363 223 K N 1.831 122.275 120.400 0.073 0.000 2.511 223 K HA 0.027 4.347 4.320 0.001 0.000 0.280 223 K C 0.552 177.206 176.600 0.089 0.000 1.008 223 K CA 1.002 57.338 56.287 0.082 0.000 1.050 223 K CB 0.212 32.762 32.500 0.083 0.000 0.889 223 K HN 0.263 nan 8.250 nan 0.000 0.484 224 D N 2.179 122.628 120.400 0.082 0.000 2.870 224 D HA -0.167 4.474 4.640 0.001 0.000 0.228 224 D C -0.865 175.507 176.300 0.120 0.000 1.147 224 D CA 0.914 54.960 54.000 0.077 0.000 0.757 224 D CB -1.754 39.082 40.800 0.060 0.000 1.091 224 D HN 0.513 nan 8.370 nan 0.000 0.429 225 C N -0.089 119.297 119.300 0.142 0.000 2.751 225 C HA 0.655 5.115 4.460 0.001 0.000 0.248 225 C C 2.054 177.104 174.990 0.101 0.000 1.710 225 C CA -0.177 58.947 59.018 0.176 0.000 1.676 225 C CB -0.326 27.554 27.740 0.233 0.000 3.106 225 C HN 0.545 nan 8.230 nan 0.000 0.502 226 A N 1.121 123.994 122.820 0.088 0.000 1.933 226 A HA 0.087 4.407 4.320 0.001 0.000 0.218 226 A C 2.339 180.009 177.584 0.143 0.000 1.175 226 A CA 2.043 54.130 52.037 0.084 0.000 0.628 226 A CB -0.476 18.565 19.000 0.069 0.000 0.814 226 A HN 0.690 nan 8.150 nan 0.000 0.444 227 A N 0.055 122.987 122.820 0.186 0.000 1.865 227 A HA -0.133 4.187 4.320 0.001 0.000 0.217 227 A C 2.159 179.871 177.584 0.212 0.000 1.191 227 A CA 1.589 53.794 52.037 0.280 0.000 0.623 227 A CB -0.776 18.331 19.000 0.177 0.000 0.826 227 A HN 0.480 nan 8.150 nan 0.000 0.444 228 L N -0.915 120.369 121.223 0.102 0.000 2.021 228 L HA -0.326 4.014 4.340 0.001 0.000 0.215 228 L C 3.112 179.983 176.870 0.001 0.000 1.074 228 L CA 1.518 56.385 54.840 0.045 0.000 0.760 228 L CB -0.619 41.371 42.059 -0.114 0.000 0.889 228 L HN 0.508 nan 8.230 nan 0.000 0.433 229 A N -0.525 122.230 122.820 -0.108 0.000 1.898 229 A HA -0.231 4.089 4.320 0.001 0.000 0.216 229 A C 2.414 179.814 177.584 -0.308 0.000 1.181 229 A CA 2.196 54.060 52.037 -0.290 0.000 0.620 229 A CB -0.891 17.929 19.000 -0.301 0.000 0.819 229 A HN 0.524 nan 8.150 nan 0.000 0.442 230 T N -2.695 111.862 114.554 0.006 0.000 2.867 230 T HA -0.148 4.203 4.350 0.001 0.000 0.268 230 T C 1.657 176.512 174.700 0.257 0.000 1.057 230 T CA 1.621 63.777 62.100 0.093 0.000 1.136 230 T CB -0.443 68.557 68.868 0.221 0.000 0.874 230 T HN 0.327 nan 8.240 nan 0.000 0.466 231 F N 2.373 122.483 119.950 0.267 0.000 2.146 231 F HA 0.223 4.751 4.527 0.001 0.000 0.298 231 F C 2.405 178.290 175.800 0.143 0.000 1.096 231 F CA 0.887 59.098 58.000 0.353 0.000 1.275 231 F CB -1.049 38.137 39.000 0.309 0.000 1.008 231 F HN 0.252 nan 8.300 nan 0.000 0.480 232 G N -0.685 108.053 108.800 -0.102 0.000 2.446 232 G HA2 -0.301 3.659 3.960 0.001 0.000 0.217 232 G HA3 -0.301 3.659 3.960 0.001 0.000 0.217 232 G C 1.551 176.411 174.900 -0.068 0.000 1.168 232 G CA 1.256 46.227 45.100 -0.215 0.000 0.771 232 G HN 0.580 nan 8.290 nan 0.000 0.551 233 H N -0.882 118.150 119.070 -0.063 0.000 2.387 233 H HA -0.011 4.545 4.556 0.001 0.000 0.299 233 H C 2.473 177.737 175.328 -0.106 0.000 1.090 233 H CA 0.532 56.533 56.048 -0.078 0.000 1.332 233 H CB 0.064 29.791 29.762 -0.059 0.000 1.386 233 H HN 0.249 nan 8.280 nan 0.000 0.516 234 L N 0.717 121.967 121.223 0.044 0.000 2.042 234 L HA -0.195 4.146 4.340 0.001 0.000 0.210 234 L C 2.223 179.046 176.870 -0.078 0.000 1.076 234 L CA 1.392 56.205 54.840 -0.044 0.000 0.749 234 L CB -0.708 41.380 42.059 0.049 0.000 0.893 234 L HN 0.373 nan 8.230 nan 0.000 0.432 235 C N -0.642 118.597 119.300 -0.101 0.000 2.462 235 C HA -0.107 4.353 4.460 0.001 0.000 0.278 235 C C 2.636 177.571 174.990 -0.092 0.000 1.253 235 C CA 0.302 59.254 59.018 -0.110 0.000 1.713 235 C CB -0.901 26.715 27.740 -0.207 0.000 2.049 235 C HN 0.431 nan 8.230 nan 0.000 0.477 236 K N 0.595 120.945 120.400 -0.082 0.000 2.211 236 K HA -0.021 4.299 4.320 0.001 0.000 0.204 236 K C 1.751 178.296 176.600 -0.091 0.000 1.047 236 K CA 0.990 57.235 56.287 -0.071 0.000 0.935 236 K CB -0.443 32.028 32.500 -0.047 0.000 0.728 236 K HN 0.488 nan 8.250 nan 0.000 0.452 237 I N 1.285 121.788 120.570 -0.112 0.000 3.427 237 I HA -0.110 4.061 4.170 0.001 0.000 0.288 237 I C 1.516 177.524 176.117 -0.182 0.000 1.249 237 I CA 1.079 62.292 61.300 -0.146 0.000 1.421 237 I CB -0.139 37.764 38.000 -0.161 0.000 1.086 237 I HN 0.141 nan 8.210 nan 0.000 0.448 238 T N -3.418 111.021 114.554 -0.191 0.000 3.015 238 T HA 0.248 4.598 4.350 0.001 0.000 0.250 238 T C 1.563 176.180 174.700 -0.139 0.000 1.057 238 T CA 0.753 62.717 62.100 -0.227 0.000 1.066 238 T CB 0.551 69.242 68.868 -0.295 0.000 0.959 238 T HN 0.373 nan 8.240 nan 0.000 0.488 239 G N 1.571 110.313 108.800 -0.096 0.000 2.199 239 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 239 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 239 G C 0.090 174.974 174.900 -0.027 0.000 0.982 239 G CA 0.229 45.293 45.100 -0.060 0.000 0.632 239 G HN 0.580 nan 8.290 nan 0.000 0.529 240 M N 1.973 121.567 119.600 -0.011 0.000 2.241 240 M HA 0.454 4.934 4.480 0.001 0.000 0.335 240 M C 1.436 177.762 176.300 0.044 0.000 1.122 240 M CA 0.268 55.598 55.300 0.049 0.000 1.164 240 M CB 0.940 33.616 32.600 0.126 0.000 1.459 240 M HN 0.500 nan 8.290 nan 0.000 0.461 241 S N -0.208 115.532 115.700 0.066 0.000 2.589 241 S HA 0.068 4.538 4.470 0.001 0.000 0.265 241 S C 1.248 175.899 174.600 0.084 0.000 1.342 241 S CA -0.137 58.096 58.200 0.056 0.000 1.005 241 S CB 0.783 64.023 63.200 0.067 0.000 0.909 241 S HN 0.873 nan 8.310 nan 0.000 0.555 242 T N -0.927 113.664 114.554 0.062 0.000 2.867 242 T HA -0.135 4.215 4.350 0.001 0.000 0.268 242 T C 1.432 176.281 174.700 0.249 0.000 1.057 242 T CA 1.187 63.356 62.100 0.115 0.000 1.136 242 T CB -0.648 68.267 68.868 0.078 0.000 0.874 242 T HN 0.772 nan 8.240 nan 0.000 0.466 243 E N 1.248 121.553 120.200 0.176 0.000 2.158 243 E HA -0.077 4.274 4.350 0.001 0.000 0.191 243 E C 1.557 178.264 176.600 0.178 0.000 0.982 243 E CA 0.893 57.394 56.400 0.168 0.000 0.823 243 E CB -0.421 29.347 29.700 0.112 0.000 0.766 243 E HN 0.480 nan 8.360 nan 0.000 0.468 244 D N 1.449 121.960 120.400 0.184 0.000 2.123 244 D HA -0.066 4.575 4.640 0.001 0.000 0.200 244 D C 2.228 178.724 176.300 0.326 0.000 0.976 244 D CA 0.732 54.864 54.000 0.220 0.000 0.831 244 D CB -0.150 40.776 40.800 0.209 0.000 0.974 244 D HN -0.001 nan 8.370 nan 0.000 0.469 245 V N 1.073 121.202 119.914 0.357 0.000 2.324 245 V HA -0.273 3.848 4.120 0.001 0.000 0.250 245 V C 2.446 178.831 176.094 0.485 0.000 1.060 245 V CA 2.010 64.600 62.300 0.484 0.000 1.042 245 V CB -0.772 31.363 31.823 0.521 0.000 0.650 245 V HN 0.251 nan 8.190 nan 0.000 0.450 246 T N -0.037 114.759 114.554 0.403 0.000 2.720 246 T HA -0.225 4.126 4.350 0.001 0.000 0.268 246 T C 1.973 176.764 174.700 0.152 0.000 1.037 246 T CA 2.208 64.467 62.100 0.266 0.000 1.144 246 T CB -0.491 68.485 68.868 0.181 0.000 0.864 246 T HN 0.804 nan 8.240 nan 0.000 0.444 247 T N -1.701 112.929 114.554 0.127 0.000 2.962 247 T HA -0.103 4.248 4.350 0.001 0.000 0.270 247 T C 1.533 176.175 174.700 -0.096 0.000 1.088 247 T CA 0.513 62.608 62.100 -0.007 0.000 1.127 247 T CB -0.654 68.185 68.868 -0.049 0.000 0.883 247 T HN 0.547 nan 8.240 nan 0.000 0.493 248 W N 1.327 122.565 121.300 -0.103 0.000 3.077 248 W HA 0.436 5.096 4.660 0.001 0.000 0.245 248 W C 0.388 176.816 176.519 -0.150 0.000 1.316 248 W CA -0.879 56.312 57.345 -0.256 0.000 1.537 248 W CB -0.227 28.746 29.460 -0.811 0.000 1.131 248 W HN 0.215 nan 8.180 nan 0.000 0.695 249 I N 1.860 122.432 120.570 0.003 0.000 2.668 249 I HA -0.133 4.037 4.170 0.001 0.000 0.285 249 I C 0.783 176.767 176.117 -0.221 0.000 1.168 249 I CA 0.885 61.992 61.300 -0.321 0.000 1.424 249 I CB 0.497 38.307 38.000 -0.317 0.000 1.377 249 I HN -0.089 nan 8.210 nan 0.000 0.560 250 L N 6.139 127.212 121.223 -0.251 0.000 3.333 250 L HA 0.253 4.593 4.340 0.001 0.000 0.299 250 L C -0.942 175.869 176.870 -0.100 0.000 1.256 250 L CA -0.169 54.604 54.840 -0.112 0.000 1.037 250 L CB -0.130 41.931 42.059 0.003 0.000 1.423 250 L HN 0.659 nan 8.230 nan 0.000 0.605 251 N N -1.010 117.597 118.700 -0.156 0.000 2.264 251 N HA 0.338 5.078 4.740 0.001 0.000 0.288 251 N C 0.260 175.708 175.510 -0.104 0.000 1.094 251 N CA -0.890 52.101 53.050 -0.098 0.000 0.817 251 N CB 1.325 39.768 38.487 -0.074 0.000 1.604 251 N HN -0.207 nan 8.380 nan 0.000 0.473 252 R N 0.972 121.431 120.500 -0.068 0.000 2.154 252 R HA -0.211 4.130 4.340 0.001 0.000 0.236 252 R C 1.122 177.383 176.300 -0.065 0.000 1.121 252 R CA 2.110 58.173 56.100 -0.061 0.000 0.915 252 R CB -0.131 30.143 30.300 -0.043 0.000 0.856 252 R HN 0.785 nan 8.270 nan 0.000 0.431 253 E N 0.264 120.431 120.200 -0.055 0.000 2.396 253 E HA -0.121 4.229 4.350 0.001 0.000 0.200 253 E C 1.914 178.493 176.600 -0.035 0.000 1.023 253 E CA 0.940 57.314 56.400 -0.043 0.000 0.857 253 E CB -0.274 29.402 29.700 -0.040 0.000 0.775 253 E HN 0.273 nan 8.360 nan 0.000 0.525 254 V N 1.722 121.596 119.914 -0.067 0.000 2.346 254 V HA -0.117 4.003 4.120 0.001 0.000 0.244 254 V C 2.625 178.680 176.094 -0.067 0.000 1.037 254 V CA 1.523 63.789 62.300 -0.058 0.000 1.029 254 V CB -0.769 30.914 31.823 -0.232 0.000 0.663 254 V HN 0.383 nan 8.190 nan 0.000 0.454 255 A N 0.174 122.928 122.820 -0.110 0.000 1.883 255 A HA -0.296 4.024 4.320 0.001 0.000 0.217 255 A C 1.971 179.512 177.584 -0.072 0.000 1.186 255 A CA 2.249 54.229 52.037 -0.096 0.000 0.624 255 A CB -0.801 18.145 19.000 -0.090 0.000 0.822 255 A HN 0.523 nan 8.150 nan 0.000 0.444 256 D N -0.502 119.864 120.400 -0.056 0.000 2.127 256 D HA -0.198 4.442 4.640 0.001 0.000 0.190 256 D C 1.884 178.154 176.300 -0.049 0.000 1.000 256 D CA 1.877 55.850 54.000 -0.044 0.000 0.839 256 D CB -0.518 40.261 40.800 -0.035 0.000 0.955 256 D HN 0.633 nan 8.370 nan 0.000 0.446 257 E N -0.569 119.605 120.200 -0.043 0.000 2.070 257 E HA -0.219 4.131 4.350 0.001 0.000 0.197 257 E C 1.932 178.454 176.600 -0.130 0.000 1.004 257 E CA 1.286 57.653 56.400 -0.054 0.000 0.805 257 E CB -0.137 29.572 29.700 0.016 0.000 0.744 257 E HN 0.122 nan 8.360 nan 0.000 0.451 258 M N -0.105 119.398 119.600 -0.162 0.000 2.065 258 M HA -0.164 4.316 4.480 0.001 0.000 0.259 258 M C 2.028 178.227 176.300 -0.169 0.000 1.069 258 M CA 1.450 56.590 55.300 -0.267 0.000 1.110 258 M CB -0.375 32.088 32.600 -0.228 0.000 1.328 258 M HN 0.038 nan 8.290 nan 0.000 0.405 259 V N 0.857 120.711 119.914 -0.100 0.000 2.324 259 V HA -0.351 3.769 4.120 0.001 0.000 0.250 259 V C 2.546 178.626 176.094 -0.023 0.000 1.060 259 V CA 2.453 64.720 62.300 -0.055 0.000 1.042 259 V CB -1.223 30.577 31.823 -0.039 0.000 0.650 259 V HN 0.766 nan 8.190 nan 0.000 0.450 260 Q N -0.533 119.254 119.800 -0.021 0.000 2.135 260 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 260 Q C 2.127 178.167 176.000 0.068 0.000 0.981 260 Q CA 2.116 57.941 55.803 0.036 0.000 0.856 260 Q CB -0.149 28.583 28.738 -0.009 0.000 0.902 260 Q HN 0.622 nan 8.270 nan 0.000 0.425 261 M N -0.690 118.905 119.600 -0.009 0.000 2.349 261 M HA 0.007 4.488 4.480 0.001 0.000 0.266 261 M C 1.207 177.628 176.300 0.202 0.000 1.076 261 M CA 0.653 56.000 55.300 0.078 0.000 1.126 261 M CB 0.248 32.816 32.600 -0.053 0.000 1.392 261 M HN 0.237 nan 8.290 nan 0.000 0.440 262 M N 0.533 120.182 119.600 0.081 0.000 2.475 262 M HA 0.236 4.716 4.480 0.001 0.000 0.261 262 M C -0.054 176.298 176.300 0.088 0.000 1.177 262 M CA -0.334 55.018 55.300 0.087 0.000 0.979 262 M CB -0.843 31.767 32.600 0.017 0.000 1.482 262 M HN 0.155 nan 8.290 nan 0.000 0.484 263 L N 3.515 124.797 121.223 0.098 0.000 2.593 263 L HA 0.027 4.367 4.340 0.001 0.000 0.287 263 L C -2.113 174.776 176.870 0.033 0.000 1.243 263 L CA -0.224 54.616 54.840 0.001 0.000 0.890 263 L CB -0.050 41.900 42.059 -0.181 0.000 1.134 263 L HN 0.041 nan 8.230 nan 0.000 0.502 264 P HA 0.348 nan 4.420 nan 0.000 0.278 264 P C -0.034 177.290 177.300 0.039 0.000 1.258 264 P CA 0.113 63.230 63.100 0.027 0.000 0.811 264 P CB 0.804 32.511 31.700 0.010 0.000 1.063 265 G N 0.712 109.543 108.800 0.053 0.000 2.273 265 G HA2 -0.231 3.729 3.960 0.001 0.000 0.280 265 G HA3 -0.231 3.729 3.960 0.001 0.000 0.280 265 G C 0.500 175.489 174.900 0.149 0.000 1.047 265 G CA -0.084 45.055 45.100 0.065 0.000 0.869 265 G HN 0.517 nan 8.290 nan 0.000 0.502 266 Q N -0.785 119.123 119.800 0.180 0.000 2.189 266 Q HA 0.239 4.579 4.340 0.001 0.000 0.223 266 Q C 0.993 177.134 176.000 0.235 0.000 0.828 266 Q CA 0.471 56.484 55.803 0.351 0.000 0.967 266 Q CB 0.534 29.534 28.738 0.437 0.000 1.139 266 Q HN 0.837 nan 8.270 nan 0.000 0.497 267 E N 0.359 120.579 120.200 0.033 0.000 3.070 267 E HA -0.215 4.135 4.350 0.001 0.000 0.285 267 E C 1.005 177.622 176.600 0.028 0.000 0.972 267 E CA 0.540 56.901 56.400 -0.066 0.000 0.915 267 E CB -1.453 28.048 29.700 -0.331 0.000 1.466 267 E HN 0.567 nan 8.360 nan 0.000 0.432 268 I N -1.381 119.231 120.570 0.070 0.000 2.394 268 I HA -0.167 4.004 4.170 0.001 0.000 0.251 268 I C 1.623 177.779 176.117 0.065 0.000 1.136 268 I CA 1.974 63.312 61.300 0.062 0.000 1.425 268 I CB -0.268 37.734 38.000 0.002 0.000 1.079 268 I HN 0.023 nan 8.210 nan 0.000 0.425 269 D N 0.723 121.149 120.400 0.044 0.000 2.340 269 D HA 0.029 4.669 4.640 0.001 0.000 0.220 269 D C 0.699 177.012 176.300 0.022 0.000 1.039 269 D CA 0.044 54.065 54.000 0.035 0.000 0.866 269 D CB -0.189 40.629 40.800 0.031 0.000 0.913 269 D HN 0.324 nan 8.370 nan 0.000 0.523 270 K N 0.194 120.601 120.400 0.012 0.000 2.202 270 K HA 0.399 4.720 4.320 0.001 0.000 0.264 270 K C 0.970 177.573 176.600 0.004 0.000 1.010 270 K CA 0.028 56.309 56.287 -0.010 0.000 0.940 270 K CB 1.470 33.944 32.500 -0.042 0.000 0.983 270 K HN 0.040 nan 8.250 nan 0.000 0.475 271 A N 3.346 126.159 122.820 -0.012 0.000 1.821 271 A HA -0.141 4.179 4.320 0.001 0.000 0.215 271 A C -0.122 177.473 177.584 0.018 0.000 1.216 271 A CA 1.581 53.621 52.037 0.005 0.000 0.615 271 A CB -0.320 18.650 19.000 -0.051 0.000 0.862 271 A HN 0.789 nan 8.150 nan 0.000 0.450 272 D N -0.795 119.580 120.400 -0.042 0.000 2.438 272 D HA 0.490 5.130 4.640 0.001 0.000 0.257 272 D C -0.398 175.971 176.300 0.115 0.000 1.148 272 D CA 0.012 54.004 54.000 -0.014 0.000 0.902 272 D CB 1.249 41.946 40.800 -0.172 0.000 1.062 272 D HN 0.294 nan 8.370 nan 0.000 0.518 273 S N 0.937 116.684 115.700 0.078 0.000 2.726 273 S HA 0.376 4.847 4.470 0.001 0.000 0.308 273 S C 0.303 175.018 174.600 0.191 0.000 1.115 273 S CA -0.627 57.636 58.200 0.105 0.000 0.965 273 S CB 0.754 63.980 63.200 0.043 0.000 1.145 273 S HN 0.381 nan 8.310 nan 0.000 0.532 274 Y N 0.860 121.416 120.300 0.426 0.000 2.373 274 Y HA -0.024 4.527 4.550 0.001 0.000 0.293 274 Y C 2.562 178.719 175.900 0.428 0.000 1.129 274 Y CA 1.008 59.416 58.100 0.514 0.000 1.226 274 Y CB -0.076 38.689 38.460 0.509 0.000 1.000 274 Y HN 0.584 nan 8.280 nan 0.000 0.549 275 M N 1.420 121.369 119.600 0.582 0.000 2.108 275 M HA -0.191 4.289 4.480 0.001 0.000 0.257 275 M C -1.210 175.103 176.300 0.022 0.000 1.071 275 M CA 2.134 57.655 55.300 0.369 0.000 1.093 275 M CB -1.620 31.202 32.600 0.369 0.000 1.345 275 M HN 0.044 nan 8.290 nan 0.000 0.403 276 P HA -0.114 nan 4.420 nan 0.000 0.222 276 P C 0.126 176.941 177.300 -0.808 0.000 1.147 276 P CA 1.325 63.833 63.100 -0.986 0.000 0.790 276 P CB -0.305 30.409 31.700 -1.643 0.000 0.780 277 Y N -1.005 119.221 120.300 -0.122 0.000 2.658 277 Y HA 0.214 4.765 4.550 0.001 0.000 0.276 277 Y C 1.850 177.728 175.900 -0.037 0.000 1.167 277 Y CA -0.580 57.436 58.100 -0.140 0.000 1.230 277 Y CB -1.094 37.197 38.460 -0.282 0.000 1.144 277 Y HN -0.126 nan 8.280 nan 0.000 0.529 278 L N -2.223 119.062 121.223 0.103 0.000 2.129 278 L HA -0.219 4.121 4.340 0.001 0.000 0.212 278 L C 1.582 178.462 176.870 0.017 0.000 1.087 278 L CA 1.597 56.482 54.840 0.074 0.000 0.757 278 L CB -0.387 41.721 42.059 0.082 0.000 0.896 278 L HN 0.135 nan 8.230 nan 0.000 0.434 279 I N 0.873 121.457 120.570 0.023 0.000 2.235 279 I HA -0.167 4.003 4.170 0.001 0.000 0.241 279 I C 2.169 178.285 176.117 -0.001 0.000 1.085 279 I CA 1.382 62.689 61.300 0.012 0.000 1.378 279 I CB -1.109 36.912 38.000 0.034 0.000 1.076 279 I HN 0.310 nan 8.210 nan 0.000 0.415 280 D N 0.405 120.787 120.400 -0.030 0.000 2.264 280 D HA -0.127 4.513 4.640 0.001 0.000 0.208 280 D C 1.758 177.980 176.300 -0.130 0.000 0.966 280 D CA 0.933 54.869 54.000 -0.106 0.000 0.864 280 D CB -0.099 40.590 40.800 -0.185 0.000 0.933 280 D HN 0.193 nan 8.370 nan 0.000 0.499 281 F N 0.208 120.140 119.950 -0.030 0.000 2.797 281 F HA 0.237 4.764 4.527 0.001 0.000 0.302 281 F C 1.835 177.540 175.800 -0.157 0.000 1.130 281 F CA -0.046 57.899 58.000 -0.092 0.000 1.387 281 F CB -0.407 38.539 39.000 -0.090 0.000 1.107 281 F HN -0.076 nan 8.300 nan 0.000 0.577 282 G N 0.883 109.693 108.800 0.017 0.000 2.305 282 G HA2 -0.304 3.656 3.960 0.001 0.000 0.287 282 G HA3 -0.304 3.656 3.960 0.001 0.000 0.287 282 G C 1.149 175.909 174.900 -0.232 0.000 1.036 282 G CA 0.567 45.630 45.100 -0.061 0.000 0.887 282 G HN 0.443 nan 8.290 nan 0.000 0.505 283 L N -0.867 120.132 121.223 -0.373 0.000 2.217 283 L HA 0.189 4.530 4.340 0.001 0.000 0.211 283 L C 1.474 178.050 176.870 -0.491 0.000 1.107 283 L CA 1.471 55.790 54.840 -0.867 0.000 0.783 283 L CB -0.230 41.382 42.059 -0.746 0.000 0.919 283 L HN 0.518 nan 8.230 nan 0.000 0.442 284 S N -1.241 114.329 115.700 -0.217 0.000 2.537 284 S HA 0.360 4.830 4.470 0.001 0.000 0.270 284 S C 0.367 174.930 174.600 -0.063 0.000 1.142 284 S CA -0.186 57.948 58.200 -0.109 0.000 0.870 284 S CB 1.907 65.058 63.200 -0.081 0.000 1.112 284 S HN 0.149 nan 8.310 nan 0.000 0.466 285 S N 2.416 118.090 115.700 -0.045 0.000 2.540 285 S HA 0.396 4.867 4.470 0.001 0.000 0.222 285 S C 0.105 174.687 174.600 -0.030 0.000 1.008 285 S CA -0.297 57.887 58.200 -0.026 0.000 0.939 285 S CB -0.082 63.110 63.200 -0.013 0.000 0.865 285 S HN 0.579 nan 8.310 nan 0.000 0.499 286 K N 2.190 122.557 120.400 -0.054 0.000 2.690 286 K HA 0.393 4.714 4.320 0.001 0.000 0.243 286 K C -0.717 175.812 176.600 -0.119 0.000 0.982 286 K CA -0.044 56.200 56.287 -0.071 0.000 0.955 286 K CB 1.617 34.073 32.500 -0.073 0.000 1.185 286 K HN 0.085 nan 8.250 nan 0.000 0.467 287 S N 4.143 119.790 115.700 -0.088 0.000 2.537 287 S HA 0.170 4.640 4.470 0.001 0.000 0.286 287 S C -1.659 172.785 174.600 -0.260 0.000 1.299 287 S CA -1.009 57.128 58.200 -0.106 0.000 1.067 287 S CB 0.618 63.835 63.200 0.029 0.000 0.864 287 S HN 0.489 nan 8.310 nan 0.000 0.494 288 P HA 0.060 nan 4.420 nan 0.000 0.229 288 P C -0.181 176.715 177.300 -0.673 0.000 1.160 288 P CA 0.881 63.495 63.100 -0.809 0.000 0.777 288 P CB -0.017 30.802 31.700 -1.470 0.000 0.814 289 Y N -1.001 119.249 120.300 -0.084 0.000 2.458 289 Y HA 0.192 4.742 4.550 0.001 0.000 0.256 289 Y C 1.411 177.300 175.900 -0.018 0.000 1.159 289 Y CA -0.570 57.508 58.100 -0.036 0.000 1.261 289 Y CB -0.830 37.640 38.460 0.015 0.000 1.119 289 Y HN -0.117 nan 8.280 nan 0.000 0.524 290 S N -0.526 115.204 115.700 0.050 0.000 2.584 290 S HA -0.013 4.458 4.470 0.001 0.000 0.270 290 S C 1.735 176.342 174.600 0.013 0.000 1.346 290 S CA 0.085 58.304 58.200 0.033 0.000 1.018 290 S CB 1.481 64.676 63.200 -0.008 0.000 0.899 290 S HN 0.327 nan 8.310 nan 0.000 0.542 291 S N 1.328 117.007 115.700 -0.035 0.000 2.428 291 S HA -0.120 4.350 4.470 0.001 0.000 0.230 291 S C 1.710 176.250 174.600 -0.099 0.000 1.014 291 S CA 1.030 59.148 58.200 -0.137 0.000 0.957 291 S CB -0.976 61.955 63.200 -0.448 0.000 0.784 291 S HN 1.310 nan 8.310 nan 0.000 0.499 292 V N -1.368 118.508 119.914 -0.064 0.000 2.951 292 V HA 0.348 4.468 4.120 0.001 0.000 0.255 292 V C 1.941 178.026 176.094 -0.016 0.000 1.088 292 V CA 1.110 63.390 62.300 -0.033 0.000 1.109 292 V CB -0.558 31.248 31.823 -0.027 0.000 0.724 292 V HN 0.185 nan 8.190 nan 0.000 0.471 293 K N 1.185 121.570 120.400 -0.024 0.000 2.374 293 K HA 0.241 4.562 4.320 0.001 0.000 0.196 293 K C 0.332 176.924 176.600 -0.013 0.000 1.023 293 K CA 0.141 56.407 56.287 -0.035 0.000 1.103 293 K CB -0.045 32.408 32.500 -0.079 0.000 0.848 293 K HN 0.561 nan 8.250 nan 0.000 0.528 294 N N 0.772 119.494 118.700 0.037 0.000 2.610 294 N HA 0.124 4.865 4.740 0.001 0.000 0.307 294 N C -2.331 173.313 175.510 0.223 0.000 1.813 294 N CA -1.052 52.064 53.050 0.111 0.000 0.901 294 N CB 1.410 39.966 38.487 0.116 0.000 1.354 294 N HN -0.035 nan 8.380 nan 0.000 0.491 295 P HA -0.103 nan 4.420 nan 0.000 0.213 295 P C 1.497 178.949 177.300 0.253 0.000 1.170 295 P CA 1.343 64.556 63.100 0.188 0.000 0.898 295 P CB 0.338 32.085 31.700 0.078 0.000 0.787 296 A N -0.785 122.132 122.820 0.161 0.000 1.884 296 A HA -0.258 4.062 4.320 0.001 0.000 0.219 296 A C 2.229 180.001 177.584 0.313 0.000 1.197 296 A CA 2.066 54.203 52.037 0.168 0.000 0.637 296 A CB -1.970 17.071 19.000 0.068 0.000 0.827 296 A HN 0.175 nan 8.150 nan 0.000 0.450 297 F N -0.117 119.945 119.950 0.187 0.000 2.046 297 F HA -0.223 4.304 4.527 0.001 0.000 0.297 297 F C 2.246 178.273 175.800 0.378 0.000 1.123 297 F CA 2.551 60.710 58.000 0.266 0.000 1.199 297 F CB -0.779 38.325 39.000 0.173 0.000 0.972 297 F HN 0.497 nan 8.300 nan 0.000 0.474 298 H N -0.695 118.625 119.070 0.417 0.000 2.292 298 H HA -0.319 4.237 4.556 0.001 0.000 0.292 298 H C 2.113 177.538 175.328 0.163 0.000 1.100 298 H CA 2.655 58.863 56.048 0.267 0.000 1.238 298 H CB -0.948 28.968 29.762 0.256 0.000 1.355 298 H HN 0.410 nan 8.280 nan 0.000 0.484 299 F N -0.539 119.456 119.950 0.075 0.000 2.026 299 F HA -0.244 4.284 4.527 0.001 0.000 0.296 299 F C 2.407 178.199 175.800 -0.014 0.000 1.133 299 F CA 2.115 60.118 58.000 0.005 0.000 1.188 299 F CB -0.921 38.127 39.000 0.081 0.000 0.968 299 F HN 0.386 nan 8.300 nan 0.000 0.476 300 W N 1.365 122.723 121.300 0.096 0.000 2.318 300 W HA -0.138 4.522 4.660 0.001 0.000 0.313 300 W C 2.320 178.705 176.519 -0.223 0.000 1.221 300 W CA 2.445 59.782 57.345 -0.014 0.000 1.266 300 W CB -1.077 28.396 29.460 0.021 0.000 1.150 300 W HN 0.114 nan 8.180 nan 0.000 0.496 301 G N -0.478 108.107 108.800 -0.357 0.000 2.402 301 G HA2 -0.307 3.653 3.960 0.001 0.000 0.216 301 G HA3 -0.307 3.653 3.960 0.001 0.000 0.216 301 G C 1.346 175.941 174.900 -0.510 0.000 1.162 301 G CA 1.235 45.948 45.100 -0.646 0.000 0.777 301 G HN 0.365 nan 8.290 nan 0.000 0.539 302 Q N -0.617 118.911 119.800 -0.454 0.000 2.137 302 Q HA 0.116 4.456 4.340 0.001 0.000 0.198 302 Q C 2.377 178.136 176.000 -0.402 0.000 0.960 302 Q CA 0.651 56.215 55.803 -0.399 0.000 0.847 302 Q CB -0.325 28.143 28.738 -0.451 0.000 0.915 302 Q HN 0.417 nan 8.270 nan 0.000 0.448 303 L N -0.276 120.641 121.223 -0.510 0.000 2.017 303 L HA -0.169 4.171 4.340 0.001 0.000 0.208 303 L C 1.961 178.631 176.870 -0.333 0.000 1.073 303 L CA 2.170 56.751 54.840 -0.431 0.000 0.745 303 L CB -1.058 40.673 42.059 -0.546 0.000 0.894 303 L HN 0.170 nan 8.230 nan 0.000 0.432 304 T N 0.045 114.326 114.554 -0.455 0.000 2.684 304 T HA -0.188 4.163 4.350 0.001 0.000 0.267 304 T C 1.882 176.333 174.700 -0.415 0.000 1.036 304 T CA 1.555 63.364 62.100 -0.485 0.000 1.148 304 T CB -0.586 67.823 68.868 -0.766 0.000 0.863 304 T HN 0.569 nan 8.240 nan 0.000 0.436 305 A N 0.838 123.420 122.820 -0.396 0.000 2.019 305 A HA 0.003 4.324 4.320 0.001 0.000 0.219 305 A C 2.222 179.663 177.584 -0.237 0.000 1.164 305 A CA 1.232 53.086 52.037 -0.305 0.000 0.644 305 A CB -0.664 18.190 19.000 -0.244 0.000 0.805 305 A HN 0.457 nan 8.150 nan 0.000 0.449 306 L N -0.935 120.157 121.223 -0.219 0.000 2.072 306 L HA -0.040 4.301 4.340 0.001 0.000 0.205 306 L C 1.957 178.732 176.870 -0.159 0.000 1.079 306 L CA 1.337 56.080 54.840 -0.163 0.000 0.752 306 L CB -0.329 41.651 42.059 -0.131 0.000 0.906 306 L HN 0.212 nan 8.230 nan 0.000 0.436 307 L N -0.511 120.610 121.223 -0.171 0.000 2.187 307 L HA -0.160 4.181 4.340 0.001 0.000 0.213 307 L C 2.028 178.793 176.870 -0.175 0.000 1.100 307 L CA 1.327 56.063 54.840 -0.174 0.000 0.765 307 L CB -1.214 40.760 42.059 -0.142 0.000 0.904 307 L HN 0.325 nan 8.230 nan 0.000 0.437 308 L N -1.288 119.822 121.223 -0.189 0.000 2.611 308 L HA 0.085 4.426 4.340 0.001 0.000 0.229 308 L C 0.848 177.620 176.870 -0.164 0.000 1.137 308 L CA 0.426 55.159 54.840 -0.178 0.000 0.901 308 L CB -0.486 41.425 42.059 -0.246 0.000 1.098 308 L HN 0.239 nan 8.230 nan 0.000 0.456 309 R N -2.024 118.379 120.500 -0.161 0.000 3.586 309 R HA -0.121 4.219 4.340 0.001 0.000 0.454 309 R C 0.564 176.787 176.300 -0.129 0.000 1.008 309 R CA 0.751 56.768 56.100 -0.139 0.000 1.075 309 R CB -2.464 27.761 30.300 -0.126 0.000 1.789 309 R HN 0.216 nan 8.270 nan 0.000 0.504 310 S N -0.199 115.416 115.700 -0.142 0.000 2.558 310 S HA 0.139 4.610 4.470 0.001 0.000 0.288 310 S C 1.683 176.217 174.600 -0.110 0.000 1.318 310 S CA 0.602 58.721 58.200 -0.135 0.000 1.056 310 S CB 0.779 63.893 63.200 -0.144 0.000 0.853 310 S HN 0.369 nan 8.310 nan 0.000 0.505 311 T N 3.340 117.832 114.554 -0.103 0.000 2.953 311 T HA 0.095 4.446 4.350 0.001 0.000 0.247 311 T C 1.807 176.467 174.700 -0.068 0.000 1.029 311 T CA 0.099 62.151 62.100 -0.078 0.000 1.144 311 T CB -0.303 68.522 68.868 -0.071 0.000 0.870 311 T HN 0.645 nan 8.240 nan 0.000 0.446 312 R N 1.681 122.132 120.500 -0.081 0.000 2.140 312 R HA -0.097 4.243 4.340 0.001 0.000 0.250 312 R C 2.656 178.938 176.300 -0.031 0.000 1.150 312 R CA 1.741 57.810 56.100 -0.052 0.000 0.966 312 R CB -0.670 29.584 30.300 -0.075 0.000 0.869 312 R HN 0.548 nan 8.270 nan 0.000 0.445 313 A N 1.262 124.047 122.820 -0.058 0.000 2.169 313 A HA -0.086 4.234 4.320 0.001 0.000 0.212 313 A C 1.852 179.400 177.584 -0.060 0.000 1.153 313 A CA 0.636 52.633 52.037 -0.068 0.000 0.756 313 A CB -0.282 18.648 19.000 -0.118 0.000 0.813 313 A HN 0.405 nan 8.150 nan 0.000 0.471 314 R N -0.958 119.515 120.500 -0.046 0.000 2.316 314 R HA 0.074 4.415 4.340 0.001 0.000 0.202 314 R C 0.204 176.501 176.300 -0.005 0.000 1.029 314 R CA 1.374 57.456 56.100 -0.029 0.000 1.018 314 R CB -0.226 30.056 30.300 -0.030 0.000 0.888 314 R HN 0.236 nan 8.270 nan 0.000 0.471 315 N N 0.202 118.904 118.700 0.003 0.000 2.170 315 N HA 0.223 4.964 4.740 0.001 0.000 0.222 315 N C -0.548 174.992 175.510 0.050 0.000 1.218 315 N CA 0.183 53.249 53.050 0.026 0.000 0.889 315 N CB 1.405 39.907 38.487 0.025 0.000 1.083 315 N HN 0.310 nan 8.380 nan 0.000 0.520 316 A N 0.872 123.721 122.820 0.048 0.000 2.448 316 A HA 0.271 4.591 4.320 0.001 0.000 0.239 316 A C 0.650 178.319 177.584 0.142 0.000 1.080 316 A CA -0.023 52.079 52.037 0.109 0.000 0.779 316 A CB 0.534 19.562 19.000 0.047 0.000 1.026 316 A HN 0.115 nan 8.150 nan 0.000 0.499 317 R N 0.351 120.990 120.500 0.231 0.000 2.459 317 R HA 0.207 4.547 4.340 0.001 0.000 0.281 317 R C -0.100 176.350 176.300 0.250 0.000 1.050 317 R CA -0.316 55.899 56.100 0.192 0.000 1.055 317 R CB 0.828 31.211 30.300 0.140 0.000 1.045 317 R HN 0.840 nan 8.270 nan 0.000 0.495 318 Q N 3.960 123.886 119.800 0.210 0.000 2.421 318 Q HA 0.233 4.574 4.340 0.001 0.000 0.242 318 Q C -2.221 173.941 176.000 0.270 0.000 1.024 318 Q CA -1.927 54.042 55.803 0.277 0.000 0.891 318 Q CB 0.886 29.750 28.738 0.210 0.000 1.222 318 Q HN 0.226 nan 8.270 nan 0.000 0.483 319 P HA -0.034 nan 4.420 nan 0.000 0.269 319 P C -0.896 176.515 177.300 0.185 0.000 1.211 319 P CA 0.163 63.385 63.100 0.203 0.000 0.781 319 P CB 0.616 32.434 31.700 0.197 0.000 0.877 320 D N 0.399 120.864 120.400 0.109 0.000 2.387 320 D HA 0.144 4.785 4.640 0.001 0.000 0.255 320 D C -0.056 176.224 176.300 -0.032 0.000 1.081 320 D CA -0.009 54.048 54.000 0.094 0.000 0.994 320 D CB 0.180 41.026 40.800 0.078 0.000 1.127 320 D HN 0.332 nan 8.370 nan 0.000 0.513 321 D N -0.051 120.307 120.400 -0.071 0.000 2.708 321 D HA -0.158 4.482 4.640 0.001 0.000 0.236 321 D C -0.165 175.996 176.300 -0.232 0.000 1.146 321 D CA 0.692 54.614 54.000 -0.129 0.000 0.662 321 D CB -1.273 39.490 40.800 -0.062 0.000 1.059 321 D HN 0.404 nan 8.370 nan 0.000 0.428 322 I N -3.799 116.485 120.570 -0.478 0.000 3.067 322 I HA 0.480 4.650 4.170 0.001 0.000 0.312 322 I C 0.295 175.985 176.117 -0.711 0.000 1.073 322 I CA -1.139 59.851 61.300 -0.517 0.000 1.016 322 I CB 2.065 39.766 38.000 -0.499 0.000 1.227 322 I HN -0.213 nan 8.210 nan 0.000 0.456 323 E N 1.706 121.631 120.200 -0.458 0.000 1.892 323 E HA 0.171 4.522 4.350 0.001 0.000 0.271 323 E C -0.185 176.231 176.600 -0.306 0.000 1.146 323 E CA -0.277 55.935 56.400 -0.314 0.000 1.096 323 E CB 0.001 29.613 29.700 -0.147 0.000 1.155 323 E HN 0.661 nan 8.360 nan 0.000 0.458 324 Y N 0.979 121.140 120.300 -0.232 0.000 2.030 324 Y HA -0.369 4.181 4.550 0.001 0.000 0.274 324 Y C 2.956 178.824 175.900 -0.053 0.000 1.153 324 Y CA 1.898 59.805 58.100 -0.322 0.000 1.115 324 Y CB -0.776 37.528 38.460 -0.260 0.000 0.969 324 Y HN 0.533 nan 8.280 nan 0.000 0.488 325 T N -2.640 112.036 114.554 0.203 0.000 2.665 325 T HA -0.314 4.036 4.350 0.001 0.000 0.268 325 T C 2.105 176.924 174.700 0.198 0.000 1.035 325 T CA 1.896 64.119 62.100 0.205 0.000 1.151 325 T CB -1.065 67.894 68.868 0.151 0.000 0.862 325 T HN 0.389 nan 8.240 nan 0.000 0.438 326 S N 0.679 116.463 115.700 0.140 0.000 2.371 326 S HA -0.005 4.465 4.470 0.001 0.000 0.224 326 S C 2.106 176.817 174.600 0.186 0.000 1.029 326 S CA 0.595 58.881 58.200 0.143 0.000 0.978 326 S CB -0.633 62.619 63.200 0.087 0.000 0.833 326 S HN 0.305 nan 8.310 nan 0.000 0.466 327 L N 2.055 123.379 121.223 0.169 0.000 2.042 327 L HA -0.052 4.288 4.340 0.001 0.000 0.210 327 L C 3.042 180.200 176.870 0.481 0.000 1.076 327 L CA 2.490 57.500 54.840 0.284 0.000 0.749 327 L CB -2.051 40.117 42.059 0.182 0.000 0.893 327 L HN 0.651 nan 8.230 nan 0.000 0.432 328 T N -3.422 111.430 114.554 0.497 0.000 2.942 328 T HA -0.136 4.215 4.350 0.001 0.000 0.265 328 T C 1.881 176.832 174.700 0.418 0.000 1.062 328 T CA 1.653 64.077 62.100 0.539 0.000 1.139 328 T CB -0.161 69.100 68.868 0.654 0.000 0.883 328 T HN 0.261 nan 8.240 nan 0.000 0.468 329 T N 1.875 116.636 114.554 0.346 0.000 2.684 329 T HA -0.017 4.334 4.350 0.001 0.000 0.267 329 T C 2.313 177.152 174.700 0.232 0.000 1.036 329 T CA 1.622 63.895 62.100 0.289 0.000 1.148 329 T CB -0.954 68.070 68.868 0.260 0.000 0.863 329 T HN 0.603 nan 8.240 nan 0.000 0.436 330 A N 1.194 124.171 122.820 0.261 0.000 1.908 330 A HA 0.051 4.371 4.320 0.001 0.000 0.218 330 A C 2.602 180.427 177.584 0.402 0.000 1.181 330 A CA 2.063 54.281 52.037 0.302 0.000 0.627 330 A CB -1.391 17.813 19.000 0.341 0.000 0.818 330 A HN 0.531 nan 8.150 nan 0.000 0.445 331 G N -0.404 108.632 108.800 0.394 0.000 2.433 331 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 331 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 331 G C 1.583 176.530 174.900 0.079 0.000 1.186 331 G CA 0.903 46.092 45.100 0.148 0.000 0.779 331 G HN 0.419 nan 8.290 nan 0.000 0.543 332 L N -0.392 120.916 121.223 0.142 0.000 1.997 332 L HA -0.153 4.187 4.340 0.001 0.000 0.216 332 L C 2.831 179.737 176.870 0.061 0.000 1.074 332 L CA 1.674 56.562 54.840 0.081 0.000 0.763 332 L CB -0.329 41.816 42.059 0.144 0.000 0.890 332 L HN 0.294 nan 8.230 nan 0.000 0.434 333 L N -0.971 120.309 121.223 0.095 0.000 1.990 333 L HA -0.329 4.011 4.340 0.001 0.000 0.213 333 L C 2.457 179.288 176.870 -0.065 0.000 1.072 333 L CA 1.946 56.840 54.840 0.089 0.000 0.755 333 L CB -0.963 41.134 42.059 0.064 0.000 0.889 333 L HN 0.297 nan 8.230 nan 0.000 0.432 334 Y N 0.301 120.437 120.300 -0.274 0.000 2.128 334 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 334 Y C 2.409 177.888 175.900 -0.702 0.000 1.154 334 Y CA 1.360 58.986 58.100 -0.790 0.000 1.149 334 Y CB -1.020 37.153 38.460 -0.480 0.000 0.976 334 Y HN 0.306 nan 8.280 nan 0.000 0.505 335 A N -1.026 121.582 122.820 -0.354 0.000 1.930 335 A HA -0.237 4.083 4.320 0.001 0.000 0.217 335 A C 2.278 179.655 177.584 -0.345 0.000 1.175 335 A CA 1.473 53.292 52.037 -0.363 0.000 0.627 335 A CB -1.485 17.410 19.000 -0.175 0.000 0.815 335 A HN 0.649 nan 8.150 nan 0.000 0.443 336 Y N 0.320 120.342 120.300 -0.463 0.000 2.200 336 Y HA -0.037 4.513 4.550 0.001 0.000 0.290 336 Y C 2.652 178.143 175.900 -0.683 0.000 1.137 336 Y CA 1.181 58.899 58.100 -0.636 0.000 1.163 336 Y CB -0.270 37.983 38.460 -0.345 0.000 0.988 336 Y HN 0.347 nan 8.280 nan 0.000 0.518 337 A N -0.235 122.048 122.820 -0.895 0.000 1.841 337 A HA -0.233 4.088 4.320 0.001 0.000 0.216 337 A C 2.248 179.420 177.584 -0.686 0.000 1.199 337 A CA 2.384 53.650 52.037 -1.284 0.000 0.621 337 A CB -1.449 16.520 19.000 -1.718 0.000 0.835 337 A HN 0.313 nan 8.150 nan 0.000 0.445 338 V N -0.021 119.522 119.914 -0.620 0.000 2.469 338 V HA -0.196 3.924 4.120 0.001 0.000 0.251 338 V C 2.648 178.528 176.094 -0.357 0.000 1.064 338 V CA 1.978 64.019 62.300 -0.431 0.000 1.066 338 V CB -1.272 30.250 31.823 -0.502 0.000 0.667 338 V HN 0.678 nan 8.190 nan 0.000 0.461 339 G N -0.484 108.045 108.800 -0.452 0.000 2.464 339 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 339 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 339 G C 1.699 176.392 174.900 -0.344 0.000 1.138 339 G CA 1.075 45.978 45.100 -0.328 0.000 0.793 339 G HN 0.658 nan 8.290 nan 0.000 0.539 340 S N -0.727 114.676 115.700 -0.495 0.000 2.514 340 S HA 0.190 4.660 4.470 0.001 0.000 0.223 340 S C 1.041 175.521 174.600 -0.200 0.000 1.046 340 S CA 0.002 57.978 58.200 -0.373 0.000 0.914 340 S CB 0.354 63.200 63.200 -0.590 0.000 0.807 340 S HN -0.002 nan 8.310 nan 0.000 0.497 341 S N 2.935 118.535 115.700 -0.167 0.000 2.955 341 S HA 0.704 5.174 4.470 0.001 0.000 0.294 341 S C 0.241 174.800 174.600 -0.068 0.000 1.198 341 S CA -0.540 57.618 58.200 -0.069 0.000 1.008 341 S CB 0.347 63.558 63.200 0.018 0.000 1.279 341 S HN 0.711 nan 8.310 nan 0.000 0.508 342 A N 2.651 125.435 122.820 -0.060 0.000 2.498 342 A HA 0.159 4.479 4.320 0.001 0.000 0.239 342 A C 1.183 178.748 177.584 -0.031 0.000 1.068 342 A CA -0.427 51.580 52.037 -0.049 0.000 0.766 342 A CB 0.174 19.150 19.000 -0.040 0.000 1.003 342 A HN 0.697 nan 8.150 nan 0.000 0.497 343 D N 1.058 121.439 120.400 -0.032 0.000 2.103 343 D HA -0.146 4.495 4.640 0.001 0.000 0.190 343 D C 0.562 176.855 176.300 -0.013 0.000 0.997 343 D CA 0.917 54.906 54.000 -0.018 0.000 0.833 343 D CB -0.356 40.431 40.800 -0.021 0.000 0.961 343 D HN 0.438 nan 8.370 nan 0.000 0.447 344 L N 0.253 121.467 121.223 -0.015 0.000 3.325 344 L HA -0.197 4.144 4.340 0.001 0.000 0.562 344 L C -0.471 176.396 176.870 -0.005 0.000 1.004 344 L CA 0.477 55.312 54.840 -0.010 0.000 1.212 344 L CB -1.618 40.435 42.059 -0.010 0.000 1.097 344 L HN 0.291 nan 8.230 nan 0.000 0.613 345 A N 4.921 127.737 122.820 -0.006 0.000 2.491 345 A HA 0.462 4.782 4.320 0.001 0.000 0.293 345 A C -0.088 177.489 177.584 -0.012 0.000 1.047 345 A CA -0.570 51.464 52.037 -0.005 0.000 0.735 345 A CB 1.319 20.313 19.000 -0.010 0.000 1.281 345 A HN 0.627 nan 8.150 nan 0.000 0.398 346 Q N 1.000 120.799 119.800 -0.003 0.000 2.304 346 Q HA 0.043 4.383 4.340 0.001 0.000 0.301 346 Q C 0.135 176.106 176.000 -0.048 0.000 1.063 346 Q CA 0.575 56.375 55.803 -0.005 0.000 0.947 346 Q CB 0.525 29.266 28.738 0.005 0.000 1.201 346 Q HN 0.765 nan 8.270 nan 0.000 0.389 347 Q N 2.776 122.529 119.800 -0.079 0.000 2.477 347 Q HA 0.167 4.507 4.340 0.001 0.000 0.252 347 Q C -0.362 175.333 176.000 -0.508 0.000 0.869 347 Q CA 0.611 56.238 55.803 -0.294 0.000 0.969 347 Q CB 0.696 29.226 28.738 -0.346 0.000 1.144 347 Q HN 0.505 nan 8.270 nan 0.000 0.577 348 F N 0.553 120.501 119.950 -0.003 0.000 2.575 348 F HA 0.532 5.059 4.527 0.001 0.000 0.330 348 F C 0.416 176.210 175.800 -0.010 0.000 1.056 348 F CA -1.015 56.982 58.000 -0.005 0.000 0.964 348 F CB 1.641 40.637 39.000 -0.007 0.000 1.258 348 F HN 0.075 nan 8.300 nan 0.000 0.484 349 C N -1.244 118.163 119.300 0.178 0.000 3.320 349 C HA 0.823 5.284 4.460 0.001 0.000 0.335 349 C C -0.841 174.185 174.990 0.059 0.000 1.430 349 C CA -0.938 58.129 59.018 0.082 0.000 1.271 349 C CB 1.327 29.084 27.740 0.028 0.000 1.609 349 C HN 0.635 nan 8.230 nan 0.000 0.457 350 V N 1.832 121.761 119.914 0.025 0.000 2.666 350 V HA 0.668 4.789 4.120 0.001 0.000 0.306 350 V C 1.314 177.407 176.094 -0.003 0.000 1.156 350 V CA 0.636 62.944 62.300 0.012 0.000 1.274 350 V CB -0.439 31.388 31.823 0.006 0.000 1.536 350 V HN 2.226 nan 8.190 nan 0.000 0.640 351 G N 1.650 110.445 108.800 -0.008 0.000 2.195 351 G HA2 -0.201 3.759 3.960 0.001 0.000 0.246 351 G HA3 -0.201 3.759 3.960 0.001 0.000 0.246 351 G C -0.054 174.818 174.900 -0.047 0.000 0.984 351 G CA 0.201 45.287 45.100 -0.023 0.000 0.633 351 G HN 0.777 nan 8.290 nan 0.000 0.525 352 D N 0.851 121.219 120.400 -0.053 0.000 2.375 352 D HA 0.408 5.049 4.640 0.001 0.000 0.259 352 D C -0.040 176.198 176.300 -0.104 0.000 1.235 352 D CA -0.775 53.174 54.000 -0.086 0.000 0.924 352 D CB -0.089 40.673 40.800 -0.064 0.000 1.143 352 D HN 0.144 nan 8.370 nan 0.000 0.529 353 N N 1.306 119.902 118.700 -0.172 0.000 2.347 353 N HA 0.133 4.873 4.740 0.001 0.000 0.253 353 N C 0.060 175.458 175.510 -0.187 0.000 1.274 353 N CA -0.336 52.611 53.050 -0.171 0.000 0.941 353 N CB 1.057 39.414 38.487 -0.217 0.000 1.200 353 N HN 0.387 nan 8.380 nan 0.000 0.514 354 K N 1.255 121.599 120.400 -0.095 0.000 2.293 354 K HA 0.166 4.486 4.320 0.001 0.000 0.267 354 K C -1.235 175.402 176.600 0.063 0.000 1.010 354 K CA -0.392 55.869 56.287 -0.043 0.000 0.875 354 K CB 0.160 32.661 32.500 0.002 0.000 1.106 354 K HN 0.381 nan 8.250 nan 0.000 0.450 355 Y N 2.884 123.181 120.300 -0.004 0.000 2.486 355 Y HA -0.019 4.531 4.550 0.001 0.000 0.348 355 Y C 2.011 177.908 175.900 -0.005 0.000 1.000 355 Y CA -0.300 57.797 58.100 -0.006 0.000 1.253 355 Y CB 1.199 39.656 38.460 -0.004 0.000 1.140 355 Y HN 0.750 nan 8.280 nan 0.000 0.526 356 T N 2.479 117.128 114.554 0.160 0.000 2.760 356 T HA -0.121 4.230 4.350 0.001 0.000 0.269 356 T C -1.225 173.510 174.700 0.057 0.000 1.047 356 T CA 0.030 62.176 62.100 0.076 0.000 1.139 356 T CB -1.188 67.705 68.868 0.042 0.000 0.855 356 T HN 0.331 nan 8.240 nan 0.000 0.471 357 P HA 0.024 nan 4.420 nan 0.000 0.252 357 P C 0.205 177.528 177.300 0.039 0.000 1.126 357 P CA 0.408 63.529 63.100 0.034 0.000 0.777 357 P CB -0.210 31.513 31.700 0.039 0.000 0.711 365 T N -2.671 111.896 114.554 0.021 0.000 3.040 365 T HA 0.038 4.388 4.350 0.001 0.000 0.252 365 T C 1.173 175.894 174.700 0.034 0.000 1.064 365 T CA 1.456 63.567 62.100 0.018 0.000 1.110 365 T CB 0.139 69.015 68.868 0.014 0.000 0.921 365 T HN 0.813 nan 8.240 nan 0.000 0.480 366 T N 0.213 114.797 114.554 0.050 0.000 3.555 366 T HA 0.224 4.574 4.350 0.001 0.000 0.201 366 T C 1.545 176.326 174.700 0.134 0.000 0.850 366 T CA 0.170 62.312 62.100 0.069 0.000 1.646 366 T CB -0.749 68.147 68.868 0.047 0.000 1.774 366 T HN 0.127 nan 8.240 nan 0.000 0.447 367 N N 2.435 121.220 118.700 0.141 0.000 2.515 367 N HA 0.364 5.104 4.740 0.001 0.000 0.191 367 N C 0.166 175.880 175.510 0.338 0.000 1.182 367 N CA 0.172 53.372 53.050 0.249 0.000 0.879 367 N CB -0.467 38.111 38.487 0.152 0.000 0.984 367 N HN 0.721 nan 8.380 nan 0.000 0.453 368 A N 1.645 124.573 122.820 0.181 0.000 2.409 368 A HA 0.382 4.702 4.320 0.001 0.000 0.267 368 A C -2.133 175.407 177.584 -0.073 0.000 1.127 368 A CA -0.973 51.106 52.037 0.071 0.000 0.795 368 A CB 0.111 19.118 19.000 0.012 0.000 1.061 368 A HN 0.009 nan 8.150 nan 0.000 0.502 369 P HA 0.389 nan 4.420 nan 0.000 0.276 369 P C -2.536 174.209 177.300 -0.925 0.000 1.244 369 P CA -1.408 60.959 63.100 -1.221 0.000 0.801 369 P CB -0.285 30.567 31.700 -1.413 0.000 1.006 370 P HA -0.084 nan 4.420 nan 0.000 0.269 370 P C 0.671 177.691 177.300 -0.466 0.000 1.200 370 P CA 0.428 63.045 63.100 -0.806 0.000 0.779 370 P CB 0.352 31.319 31.700 -1.222 0.000 0.841 371 Q N 0.761 120.427 119.800 -0.222 0.000 1.994 371 Q HA 0.071 4.412 4.340 0.001 0.000 0.198 371 Q C 1.590 177.606 176.000 0.026 0.000 0.976 371 Q CA 1.797 57.549 55.803 -0.085 0.000 0.828 371 Q CB -0.937 27.769 28.738 -0.053 0.000 0.894 371 Q HN 0.648 nan 8.270 nan 0.000 0.432 372 G N 0.009 108.864 108.800 0.092 0.000 2.882 372 G HA2 0.350 4.310 3.960 0.001 0.000 0.164 372 G HA3 0.350 4.310 3.960 0.001 0.000 0.164 372 G C -0.502 174.642 174.900 0.406 0.000 1.429 372 G CA -0.738 44.472 45.100 0.183 0.000 1.059 372 G HN 0.102 nan 8.290 nan 0.000 0.581 373 R N 0.292 121.014 120.500 0.371 0.000 3.026 373 R HA 0.283 4.623 4.340 0.001 0.000 0.317 373 R C -1.360 175.288 176.300 0.580 0.000 1.278 373 R CA -0.220 56.157 56.100 0.462 0.000 1.407 373 R CB 0.602 31.049 30.300 0.245 0.000 1.368 373 R HN 0.453 nan 8.270 nan 0.000 0.612 374 D N -0.470 120.304 120.400 0.622 0.000 2.278 374 D HA 0.143 4.783 4.640 0.001 0.000 0.245 374 D C 1.275 177.745 176.300 0.285 0.000 1.052 374 D CA -0.578 53.647 54.000 0.375 0.000 0.834 374 D CB 1.809 42.733 40.800 0.207 0.000 1.194 374 D HN -0.158 nan 8.370 nan 0.000 0.481 375 V N 3.194 122.966 119.914 -0.238 0.000 2.332 375 V HA -0.231 3.890 4.120 0.001 0.000 0.248 375 V C 2.129 178.086 176.094 -0.228 0.000 1.055 375 V CA 1.579 63.437 62.300 -0.736 0.000 1.038 375 V CB -0.564 30.726 31.823 -0.889 0.000 0.651 375 V HN 0.625 nan 8.190 nan 0.000 0.450 376 V N -0.264 119.592 119.914 -0.096 0.000 2.358 376 V HA -0.227 3.894 4.120 0.001 0.000 0.246 376 V C 2.366 178.492 176.094 0.054 0.000 1.047 376 V CA 1.885 64.172 62.300 -0.022 0.000 1.035 376 V CB -0.866 30.947 31.823 -0.017 0.000 0.658 376 V HN 0.567 nan 8.190 nan 0.000 0.452 377 E N -0.682 119.562 120.200 0.074 0.000 2.085 377 E HA -0.247 4.103 4.350 0.001 0.000 0.194 377 E C 2.043 178.683 176.600 0.068 0.000 0.994 377 E CA 1.952 58.369 56.400 0.028 0.000 0.801 377 E CB -0.219 29.447 29.700 -0.056 0.000 0.743 377 E HN 0.745 nan 8.360 nan 0.000 0.453 378 W N 0.978 122.362 121.300 0.140 0.000 2.441 378 W HA 0.003 4.663 4.660 0.001 0.000 0.302 378 W C 2.203 178.927 176.519 0.342 0.000 1.191 378 W CA 0.237 57.760 57.345 0.297 0.000 1.327 378 W CB -0.623 29.045 29.460 0.348 0.000 1.128 378 W HN -0.006 nan 8.180 nan 0.000 0.522 379 L N 0.174 121.616 121.223 0.365 0.000 2.010 379 L HA -0.269 4.071 4.340 0.001 0.000 0.219 379 L C 2.617 179.670 176.870 0.305 0.000 1.077 379 L CA 1.837 56.840 54.840 0.271 0.000 0.773 379 L CB -1.425 40.688 42.059 0.091 0.000 0.892 379 L HN 0.200 nan 8.230 nan 0.000 0.436 380 G N -1.133 107.799 108.800 0.220 0.000 2.459 380 G HA2 -0.357 3.603 3.960 0.001 0.000 0.217 380 G HA3 -0.357 3.603 3.960 0.001 0.000 0.217 380 G C 1.190 176.214 174.900 0.205 0.000 1.183 380 G CA 0.780 45.980 45.100 0.166 0.000 0.776 380 G HN 0.586 nan 8.290 nan 0.000 0.552 381 W N 0.631 121.977 121.300 0.077 0.000 2.325 381 W HA -0.101 4.559 4.660 0.001 0.000 0.299 381 W C 2.066 178.691 176.519 0.176 0.000 1.215 381 W CA 1.521 58.905 57.345 0.065 0.000 1.244 381 W CB -0.411 29.023 29.460 -0.042 0.000 1.140 381 W HN 0.118 nan 8.180 nan 0.000 0.523 382 F N 1.594 121.626 119.950 0.137 0.000 2.113 382 F HA -0.167 4.360 4.527 0.001 0.000 0.297 382 F C 2.477 178.192 175.800 -0.143 0.000 1.103 382 F CA 2.374 60.340 58.000 -0.058 0.000 1.248 382 F CB -0.853 38.283 39.000 0.228 0.000 0.999 382 F HN -0.193 nan 8.300 nan 0.000 0.475 383 E N 0.491 120.709 120.200 0.031 0.000 2.045 383 E HA -0.313 4.038 4.350 0.001 0.000 0.212 383 E C 1.958 178.430 176.600 -0.214 0.000 1.039 383 E CA 1.988 58.338 56.400 -0.083 0.000 0.860 383 E CB -0.891 28.812 29.700 0.006 0.000 0.776 383 E HN 0.424 nan 8.360 nan 0.000 0.467 384 D N 0.456 120.737 120.400 -0.199 0.000 2.218 384 D HA -0.181 4.460 4.640 0.001 0.000 0.194 384 D C 1.581 177.665 176.300 -0.360 0.000 1.007 384 D CA 1.119 54.973 54.000 -0.243 0.000 0.879 384 D CB -0.172 40.492 40.800 -0.228 0.000 0.918 384 D HN 0.174 nan 8.370 nan 0.000 0.449 385 Q N 0.237 119.695 119.800 -0.570 0.000 2.329 385 Q HA 0.039 4.380 4.340 0.001 0.000 0.208 385 Q C -0.087 175.620 176.000 -0.490 0.000 0.934 385 Q CA -0.148 55.295 55.803 -0.601 0.000 0.951 385 Q CB -0.338 27.866 28.738 -0.890 0.000 1.017 385 Q HN 0.201 nan 8.270 nan 0.000 0.490 386 N N 1.099 119.566 118.700 -0.389 0.000 2.754 386 N HA -0.211 4.529 4.740 0.001 0.000 0.248 386 N C -0.779 174.496 175.510 -0.391 0.000 1.093 386 N CA 0.732 53.604 53.050 -0.297 0.000 0.699 386 N CB -0.871 37.494 38.487 -0.203 0.000 1.016 386 N HN 0.324 nan 8.380 nan 0.000 0.552 387 R N -2.148 117.956 120.500 -0.660 0.000 3.679 387 R HA -0.258 4.083 4.340 0.001 0.000 0.268 387 R C -0.649 175.303 176.300 -0.580 0.000 1.129 387 R CA 1.131 56.713 56.100 -0.864 0.000 0.747 387 R CB -1.209 29.002 30.300 -0.148 0.000 1.116 387 R HN 0.367 nan 8.270 nan 0.000 0.488 388 K N 0.941 121.001 120.400 -0.566 0.000 2.426 388 K HA 0.302 4.622 4.320 0.001 0.000 0.254 388 K C -2.328 174.208 176.600 -0.108 0.000 0.936 388 K CA -2.015 54.169 56.287 -0.171 0.000 0.801 388 K CB 2.241 34.683 32.500 -0.097 0.000 1.139 388 K HN -0.172 nan 8.250 nan 0.000 0.424 389 P HA -0.109 nan 4.420 nan 0.000 0.259 389 P C 0.153 177.505 177.300 0.087 0.000 1.163 389 P CA 0.329 63.566 63.100 0.230 0.000 0.760 389 P CB 0.036 31.882 31.700 0.245 0.000 0.762 390 T N 1.327 115.927 114.554 0.077 0.000 2.788 390 T HA 0.220 4.570 4.350 0.001 0.000 0.287 390 T C -1.686 173.045 174.700 0.050 0.000 1.007 390 T CA -1.561 60.569 62.100 0.049 0.000 1.005 390 T CB 0.038 68.974 68.868 0.113 0.000 1.012 390 T HN 0.133 nan 8.240 nan 0.000 0.530 391 P HA -0.035 nan 4.420 nan 0.000 0.218 391 P C 1.122 178.460 177.300 0.062 0.000 1.149 391 P CA 0.824 63.959 63.100 0.059 0.000 0.817 391 P CB 0.005 31.740 31.700 0.059 0.000 0.785 392 D N -0.812 119.632 120.400 0.073 0.000 2.084 392 D HA -0.147 4.494 4.640 0.001 0.000 0.194 392 D C 1.891 178.198 176.300 0.012 0.000 0.990 392 D CA 1.351 55.411 54.000 0.099 0.000 0.826 392 D CB -0.600 40.315 40.800 0.192 0.000 0.971 392 D HN 0.005 nan 8.370 nan 0.000 0.453 393 M N -0.737 118.694 119.600 -0.282 0.000 2.088 393 M HA -0.240 4.241 4.480 0.001 0.000 0.256 393 M C 2.370 178.634 176.300 -0.061 0.000 1.071 393 M CA 1.440 56.482 55.300 -0.431 0.000 1.097 393 M CB -0.626 31.718 32.600 -0.426 0.000 1.315 393 M HN 0.061 nan 8.290 nan 0.000 0.406 394 M N 0.517 120.117 119.600 -0.001 0.000 2.106 394 M HA -0.223 4.257 4.480 0.001 0.000 0.259 394 M C 2.199 178.530 176.300 0.051 0.000 1.068 394 M CA 1.952 57.285 55.300 0.055 0.000 1.100 394 M CB -0.564 32.095 32.600 0.099 0.000 1.351 394 M HN 0.189 nan 8.290 nan 0.000 0.404 395 Q N -1.405 118.439 119.800 0.073 0.000 2.079 395 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 395 Q C 1.995 178.047 176.000 0.087 0.000 0.974 395 Q CA 1.892 57.744 55.803 0.081 0.000 0.840 395 Q CB -0.668 28.130 28.738 0.101 0.000 0.898 395 Q HN 0.673 nan 8.270 nan 0.000 0.430 396 Y N -0.133 120.170 120.300 0.006 0.000 2.114 396 Y HA -0.317 4.233 4.550 0.001 0.000 0.282 396 Y C 2.015 177.855 175.900 -0.100 0.000 1.165 396 Y CA 2.041 60.146 58.100 0.008 0.000 1.148 396 Y CB -0.398 38.140 38.460 0.130 0.000 0.972 396 Y HN 0.214 nan 8.280 nan 0.000 0.504 397 A N 0.102 122.841 122.820 -0.135 0.000 1.902 397 A HA -0.230 4.090 4.320 0.001 0.000 0.217 397 A C 2.258 179.680 177.584 -0.269 0.000 1.181 397 A CA 1.930 53.696 52.037 -0.451 0.000 0.623 397 A CB -0.772 17.567 19.000 -1.102 0.000 0.818 397 A HN 0.529 nan 8.150 nan 0.000 0.443 398 K N -0.379 119.958 120.400 -0.105 0.000 2.009 398 K HA -0.146 4.174 4.320 0.001 0.000 0.210 398 K C 2.088 178.645 176.600 -0.072 0.000 1.049 398 K CA 1.483 57.761 56.287 -0.015 0.000 0.929 398 K CB -0.190 32.325 32.500 0.025 0.000 0.714 398 K HN 0.406 nan 8.250 nan 0.000 0.440 399 R N -0.416 120.013 120.500 -0.118 0.000 2.328 399 R HA -0.039 4.301 4.340 0.001 0.000 0.207 399 R C 1.823 178.000 176.300 -0.206 0.000 1.056 399 R CA 0.684 56.702 56.100 -0.138 0.000 1.016 399 R CB 0.050 30.274 30.300 -0.128 0.000 0.872 399 R HN 0.218 nan 8.270 nan 0.000 0.471 400 A N 0.403 123.060 122.820 -0.271 0.000 2.095 400 A HA 0.009 4.330 4.320 0.001 0.000 0.212 400 A C 2.003 179.497 177.584 -0.151 0.000 1.162 400 A CA 0.551 52.423 52.037 -0.274 0.000 0.753 400 A CB 0.281 19.043 19.000 -0.397 0.000 0.840 400 A HN 0.183 nan 8.150 nan 0.000 0.468 401 V N -2.365 117.495 119.914 -0.091 0.000 3.151 401 V HA 0.244 4.364 4.120 0.001 0.000 0.241 401 V C 1.324 177.406 176.094 -0.020 0.000 1.173 401 V CA 0.389 62.674 62.300 -0.025 0.000 1.154 401 V CB -1.313 30.548 31.823 0.062 0.000 0.898 401 V HN 0.544 nan 8.190 nan 0.000 0.473 402 M N 2.067 121.655 119.600 -0.020 0.000 2.228 402 M HA 0.258 4.738 4.480 0.001 0.000 0.303 402 M C 1.233 177.514 176.300 -0.031 0.000 1.099 402 M CA 1.332 56.621 55.300 -0.019 0.000 1.171 402 M CB 0.273 32.862 32.600 -0.017 0.000 1.412 402 M HN 1.079 nan 8.290 nan 0.000 0.447 403 S N -0.368 115.316 115.700 -0.026 0.000 2.981 403 S HA -0.165 4.305 4.470 0.001 0.000 0.274 403 S C -0.307 174.275 174.600 -0.031 0.000 1.297 403 S CA 1.089 59.272 58.200 -0.029 0.000 1.266 403 S CB -2.325 60.854 63.200 -0.036 0.000 1.542 403 S HN 0.759 nan 8.310 nan 0.000 0.674 404 L N 2.485 123.691 121.223 -0.029 0.000 2.331 404 L HA 0.549 4.889 4.340 0.001 0.000 0.278 404 L C 0.515 177.374 176.870 -0.018 0.000 1.106 404 L CA -0.070 54.755 54.840 -0.025 0.000 0.824 404 L CB 0.983 43.028 42.059 -0.023 0.000 1.142 404 L HN 0.567 nan 8.230 nan 0.000 0.443 405 Q N 3.020 122.810 119.800 -0.016 0.000 2.451 405 Q HA 0.488 4.828 4.340 0.001 0.000 0.281 405 Q C 0.098 176.093 176.000 -0.008 0.000 1.099 405 Q CA -0.067 55.729 55.803 -0.011 0.000 0.806 405 Q CB 2.297 31.028 28.738 -0.012 0.000 1.419 405 Q HN 0.746 nan 8.270 nan 0.000 0.427 406 G N 1.555 110.352 108.800 -0.004 0.000 2.171 406 G HA2 -0.175 3.785 3.960 0.001 0.000 0.238 406 G HA3 -0.175 3.785 3.960 0.001 0.000 0.238 406 G C -0.426 174.476 174.900 0.003 0.000 1.039 406 G CA 0.221 45.320 45.100 -0.001 0.000 0.759 406 G HN 0.451 nan 8.290 nan 0.000 0.501 407 L N 0.565 121.790 121.223 0.004 0.000 2.290 407 L HA 0.438 4.778 4.340 0.001 0.000 0.284 407 L C 1.325 178.203 176.870 0.014 0.000 1.078 407 L CA -0.790 54.055 54.840 0.009 0.000 0.815 407 L CB 0.667 42.731 42.059 0.008 0.000 1.162 407 L HN 0.209 nan 8.230 nan 0.000 0.435 408 R N 2.128 122.640 120.500 0.020 0.000 2.594 408 R HA 0.139 4.480 4.340 0.001 0.000 0.272 408 R C 0.071 176.389 176.300 0.031 0.000 1.074 408 R CA -0.523 55.592 56.100 0.025 0.000 1.105 408 R CB 0.538 30.855 30.300 0.028 0.000 1.008 408 R HN 0.605 nan 8.270 nan 0.000 0.472 409 E N 2.132 122.350 120.200 0.030 0.000 2.374 409 E HA 0.052 4.402 4.350 0.001 0.000 0.260 409 E C -0.281 176.348 176.600 0.047 0.000 1.101 409 E CA -0.851 55.570 56.400 0.035 0.000 0.907 409 E CB 0.681 30.398 29.700 0.027 0.000 1.014 409 E HN 0.296 nan 8.360 nan 0.000 0.427 410 K N -0.795 119.640 120.400 0.058 0.000 3.407 410 K HA -0.151 4.170 4.320 0.001 0.000 0.312 410 K C -0.152 176.503 176.600 0.090 0.000 1.302 410 K CA 1.515 57.847 56.287 0.075 0.000 0.931 410 K CB -2.470 30.070 32.500 0.067 0.000 1.257 410 K HN 0.956 nan 8.250 nan 0.000 0.454 411 T N -1.712 112.892 114.554 0.083 0.000 2.918 411 T HA 0.581 4.932 4.350 0.001 0.000 0.283 411 T C 1.746 176.507 174.700 0.101 0.000 1.001 411 T CA -0.385 61.766 62.100 0.083 0.000 1.041 411 T CB 1.543 70.445 68.868 0.058 0.000 1.028 411 T HN 0.245 nan 8.240 nan 0.000 0.511 412 I N -0.849 119.764 120.570 0.071 0.000 3.251 412 I HA 0.280 4.450 4.170 0.001 0.000 0.277 412 I C 1.889 178.045 176.117 0.066 0.000 1.268 412 I CA 0.397 61.729 61.300 0.054 0.000 1.449 412 I CB -0.814 37.107 38.000 -0.132 0.000 1.083 412 I HN 0.746 nan 8.210 nan 0.000 0.464 413 G N 2.120 110.944 108.800 0.039 0.000 2.480 413 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 413 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 413 G C 1.679 176.611 174.900 0.054 0.000 1.200 413 G CA 1.120 46.239 45.100 0.032 0.000 0.782 413 G HN 0.461 nan 8.290 nan 0.000 0.554 414 K N -0.748 119.688 120.400 0.060 0.000 2.097 414 K HA -0.116 4.204 4.320 0.001 0.000 0.205 414 K C 2.158 178.787 176.600 0.048 0.000 1.050 414 K CA 1.094 57.406 56.287 0.042 0.000 0.938 414 K CB -0.370 32.153 32.500 0.039 0.000 0.718 414 K HN 0.397 nan 8.250 nan 0.000 0.442 415 Y N 0.731 121.023 120.300 -0.014 0.000 2.097 415 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 415 Y C 2.019 177.894 175.900 -0.042 0.000 1.152 415 Y CA 1.915 60.000 58.100 -0.025 0.000 1.136 415 Y CB -0.595 37.883 38.460 0.030 0.000 0.975 415 Y HN 0.128 nan 8.280 nan 0.000 0.498 416 A N 0.447 123.345 122.820 0.129 0.000 1.908 416 A HA -0.263 4.057 4.320 0.001 0.000 0.218 416 A C 2.318 179.896 177.584 -0.010 0.000 1.181 416 A CA 2.124 54.211 52.037 0.084 0.000 0.627 416 A CB -0.840 18.281 19.000 0.202 0.000 0.818 416 A HN 0.575 nan 8.150 nan 0.000 0.445 417 K N -0.233 120.156 120.400 -0.018 0.000 2.097 417 K HA -0.084 4.236 4.320 0.001 0.000 0.205 417 K C 2.133 178.677 176.600 -0.093 0.000 1.050 417 K CA 1.402 57.678 56.287 -0.019 0.000 0.938 417 K CB -0.120 32.373 32.500 -0.011 0.000 0.718 417 K HN 0.477 nan 8.250 nan 0.000 0.442 418 S N 0.912 116.505 115.700 -0.177 0.000 2.382 418 S HA -0.152 4.319 4.470 0.001 0.000 0.228 418 S C 1.729 176.138 174.600 -0.318 0.000 1.027 418 S CA 1.446 59.515 58.200 -0.217 0.000 0.991 418 S CB -0.209 62.850 63.200 -0.234 0.000 0.823 418 S HN 0.368 nan 8.310 nan 0.000 0.469 419 E N 0.531 120.400 120.200 -0.552 0.000 2.107 419 E HA 0.014 4.364 4.350 0.001 0.000 0.191 419 E C 1.232 177.451 176.600 -0.636 0.000 0.982 419 E CA 1.213 57.151 56.400 -0.770 0.000 0.809 419 E CB -0.095 28.837 29.700 -1.279 0.000 0.756 419 E HN 0.646 nan 8.360 nan 0.000 0.459 420 F N -1.159 118.732 119.950 -0.099 0.000 2.592 420 F HA 0.215 4.742 4.527 0.001 0.000 0.280 420 F C 0.574 176.350 175.800 -0.041 0.000 1.083 420 F CA -0.353 57.617 58.000 -0.049 0.000 1.365 420 F CB 0.550 39.530 39.000 -0.033 0.000 1.100 420 F HN -0.143 nan 8.300 nan 0.000 0.633 421 D N 1.625 122.093 120.400 0.113 0.000 2.500 421 D HA 0.126 4.766 4.640 0.001 0.000 0.219 421 D C 0.005 176.310 176.300 0.009 0.000 1.137 421 D CA -0.163 53.868 54.000 0.051 0.000 0.946 421 D CB 0.338 41.157 40.800 0.031 0.000 1.022 421 D HN -0.272 nan 8.370 nan 0.000 0.518 422 K N 0.000 120.405 120.400 0.009 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 422 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543